30-(4,6-diphenylpyrimidin-2-yl)-10-thia-30-azaoctacyclo[14.12.1.12,27.03,11.04,9.012,29.017,22.023,28]triaconta-1,3(11),4,6,8,12(29),13,15,17,19,21,23(28),24,26-tetradecaene;30-(6-phenyl-2-pyridinyl)-10-thia-30-azaoctacyclo[14.12.1.12,27.03,11.04,9.012,29.017,22.023,28]triaconta-1,3(11),4,6,8,12(29),13,15,17,19,21,23(28),24,26-tetradecaene;30-pyridin-2-yl-10-thia-30-azaoctacyclo[14.12.1.12,27.03,11.04,9.012,29.017,22.023,28]triaconta-1,3(11),4,6,8,12(29),13,15,17,19,21,23(28),24,26-tetradecaene;30-pyrimidin-2-yl-10-thia-30-azaoctacyclo[14.12.1.12,27.03,11.04,9.012,29.017,22.023,28]triaconta-1,3(11),4,6,8,12(29),13,15,17,19,21,23(28),24,26-tetradecaene

C148H82N10S4 — CID 160923650

About 30-(4,6-diphenylpyrimidin-2-yl)-10-thia-30-azaoctacyclo[14.12.1.12,27.03,11.04,9.012,29.017,22.023,28]triaconta-1,3(11),4,6,8,12(29),13,15,17,19,21,23(28),24,26-tetradecaene;30-(6-phenyl-2-pyridinyl)-10-thia-30-azaoctacyclo[14.12.1.12,27.03,11.04,9.012,29.017,22.023,28]triaconta-1,3(11),4,6,8,12(29),13,15,17,19,21,23(28),24,26-tetradecaene;30-pyridin-2-yl-10-thia-30-azaoctacyclo[14.12.1.12,27.03,11.04,9.012,29.017,22.023,28]triaconta-1,3(11),4,6,8,12(29),13,15,17,19,21,23(28),24,26-tetradecaene;30-pyrimidin-2-yl-10-thia-30-azaoctacyclo[14.12.1.12,27.03,11.04,9.012,29.017,22.023,28]triaconta-1,3(11),4,6,8,12(29),13,15,17,19,21,23(28),24,26-tetradecaene

30-(4,6-diphenylpyrimidin-2-yl)-10-thia-30-azaoctacyclo[14.12.1.12,27.03,11.04,9.012,29.017,22.023,28]triaconta-1,3(11),4,6,8,12(29),13,15,17,19,21,23(28),24,26-tetradecaene;30-(6-phenyl-2-pyridinyl)-10-thia-30-azaoctacyclo[14.12.1.12,27.03,11.04,9.012,29.017,22.023,28]triaconta-1,3(11),4,6,8,12(29),13,15,17,19,21,23(28),24,26-tetradecaene;30-pyridin-2-yl-10-thia-30-azaoctacyclo[14.12.1.12,27.03,11.04,9.012,29.017,22.023,28]triaconta-1,3(11),4,6,8,12(29),13,15,17,19,21,23(28),24,26-tetradecaene;30-pyrimidin-2-yl-10-thia-30-azaoctacyclo[14.12.1.12,27.03,11.04,9.012,29.017,22.023,28]triaconta-1,3(11),4,6,8,12(29),13,15,17,19,21,23(28),24,26-tetradecaene (PubChem CID 160923650) has the molecular formula C148H82N10S4 and a molecular weight of 2128.62 g/mol. Its IUPAC name is 30-(4,6-diphenylpyrimidin-2-yl)-10-thia-30-azaoctacyclo[14.12.1.12,27.03,11.04,9.012,29.017,22.023,28]triaconta-1,3(11),4,6,8,12(29),13,15,17,19,21,23(28),24,26-tetradecaene;30-(6-phenyl-2-pyridinyl)-10-thia-30-azaoctacyclo[14.12.1.12,27.03,11.04,9.012,29.017,22.023,28]triaconta-1,3(11),4,6,8,12(29),13,15,17,19,21,23(28),24,26-tetradecaene;30-pyridin-2-yl-10-thia-30-azaoctacyclo[14.12.1.12,27.03,11.04,9.012,29.017,22.023,28]triaconta-1,3(11),4,6,8,12(29),13,15,17,19,21,23(28),24,26-tetradecaene;30-pyrimidin-2-yl-10-thia-30-azaoctacyclo[14.12.1.12,27.03,11.04,9.012,29.017,22.023,28]triaconta-1,3(11),4,6,8,12(29),13,15,17,19,21,23(28),24,26-tetradecaene.

Molecular Properties

• Compound Name: 30-(4,6-diphenylpyrimidin-2-yl)-10-thia-30-azaoctacyclo[14.12.1.12,27.03,11.04,9.012,29.017,22.023,28]triaconta-1,3(11),4,6,8,12(29),13,15,17,19,21,23(28),24,26-tetradecaene;30-(6-phenyl-2-pyridinyl)-10-thia-30-azaoctacyclo[14.12.1.12,27.03,11.04,9.012,29.017,22.023,28]triaconta-1,3(11),4,6,8,12(29),13,15,17,19,21,23(28),24,26-tetradecaene;30-pyridin-2-yl-10-thia-30-azaoctacyclo[14.12.1.12,27.03,11.04,9.012,29.017,22.023,28]triaconta-1,3(11),4,6,8,12(29),13,15,17,19,21,23(28),24,26-tetradecaene;30-pyrimidin-2-yl-10-thia-30-azaoctacyclo[14.12.1.12,27.03,11.04,9.012,29.017,22.023,28]triaconta-1,3(11),4,6,8,12(29),13,15,17,19,21,23(28),24,26-tetradecaene
• PubChem CID: 160923650
• Molecular Formula: C148H82N10S4
• Molecular Weight: 2128.62 g/mol
• Exact Mass: 2126.56
• IUPAC Name: 30-(4,6-diphenylpyrimidin-2-yl)-10-thia-30-azaoctacyclo[14.12.1.12,27.03,11.04,9.012,29.017,22.023,28]triaconta-1,3(11),4,6,8,12(29),13,15,17,19,21,23(28),24,26-tetradecaene;30-(6-phenyl-2-pyridinyl)-10-thia-30-azaoctacyclo[14.12.1.12,27.03,11.04,9.012,29.017,22.023,28]triaconta-1,3(11),4,6,8,12(29),13,15,17,19,21,23(28),24,26-tetradecaene;30-pyridin-2-yl-10-thia-30-azaoctacyclo[14.12.1.12,27.03,11.04,9.012,29.017,22.023,28]triaconta-1,3(11),4,6,8,12(29),13,15,17,19,21,23(28),24,26-tetradecaene;30-pyrimidin-2-yl-10-thia-30-azaoctacyclo[14.12.1.12,27.03,11.04,9.012,29.017,22.023,28]triaconta-1,3(11),4,6,8,12(29),13,15,17,19,21,23(28),24,26-tetradecaene
• SMILES: c1ccc(-c2cc(-c3ccccc3)nc(-n3c4cccc5c4c4c6c(cccc6c6sc7ccccc7c6c43)-c3ccccc3-5)n2)cc1.c1ccc(-c2cccc(-n3c4cccc5c4c4c6c(cccc6c6sc7ccccc7c6c43)-c3ccccc3-5)n2)cc1.c1ccc(-n2c3cccc4c3c3c5c(cccc5c5sc6ccccc6c5c32)-c2ccccc2-4)nc1.c1cnc(-n2c3cccc4c3c3c5c(cccc5c5sc6ccccc6c5c32)-c2ccccc2-4)nc1
• InChI: InChI=1S/C44H25N3S.C39H22N2S.C33H18N2S.C32H17N3S/c1-3-13-26(14-4-1)34-25-35(27-15-5-2-6-16-27)46-44(45-34)47-36-23-12-21-31-29-18-8-7-17-28(29)30-20-11-22-33-38(30)41(39(31)36)42(47)40-32-19-9-10-24-37(32)48-43(33)40;1-2-11-23(12-3-1)30-19-10-22-33(40-30)41-31-20-9-17-27-25-14-5-4-13-24(25)26-16-8-18-29-34(26)37(35(27)31)38(41)36-28-15-6-7-21-32(28)42-39(29)36;1-2-10-20-19(9-1)21-12-7-14-24-28(21)31-29-22(20)13-8-15-25(29)35(27-17-5-6-18-34-27)32(31)30-23-11-3-4-16-26(23)36-33(24)30;1-2-9-19-18(8-1)20-11-5-13-23-26(20)29-27-21(19)12-6-14-24(27)35(32-33-16-7-17-34-32)30(29)28-22-10-3-4-15-25(22)36-31(23)28/h1-25H;1-22H;1-18H;1-17H
• InChIKey: SSIYSHYZGVZNPT-UHFFFAOYSA-N
• XLogP: 41.18
• TPSA: 97.06 Ų
• H-Bond Acceptors: 14
• Rotatable Bonds: 7
• Heavy Atoms: 162
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2128.62
LogP ≤ 5	41.18
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	14

Frequently Asked Questions

What is the IUPAC name of 30-(4,6-diphenylpyrimidin-2-yl)-10-thia-30-azaoctacyclo[14.12.1.12,27.03,11.04,9.012,29.017,22.023,28]triaconta-1,3(11),4,6,8,12(29),13,15,17,19,21,23(28),24,26-tetradecaene;30-(6-phenyl-2-pyridinyl)-10-thia-30-azaoctacyclo[14.12.1.12,27.03,11.04,9.012,29.017,22.023,28]triaconta-1,3(11),4,6,8,12(29),13,15,17,19,21,23(28),24,26-tetradecaene;30-pyridin-2-yl-10-thia-30-azaoctacyclo[14.12.1.12,27.03,11.04,9.012,29.017,22.023,28]triaconta-1,3(11),4,6,8,12(29),13,15,17,19,21,23(28),24,26-tetradecaene;30-pyrimidin-2-yl-10-thia-30-azaoctacyclo[14.12.1.12,27.03,11.04,9.012,29.017,22.023,28]triaconta-1,3(11),4,6,8,12(29),13,15,17,19,21,23(28),24,26-tetradecaene?

The IUPAC name of 30-(4,6-diphenylpyrimidin-2-yl)-10-thia-30-azaoctacyclo[14.12.1.12,27.03,11.04,9.012,29.017,22.023,28]triaconta-1,3(11),4,6,8,12(29),13,15,17,19,21,23(28),24,26-tetradecaene;30-(6-phenyl-2-pyridinyl)-10-thia-30-azaoctacyclo[14.12.1.12,27.03,11.04,9.012,29.017,22.023,28]triaconta-1,3(11),4,6,8,12(29),13,15,17,19,21,23(28),24,26-tetradecaene;30-pyridin-2-yl-10-thia-30-azaoctacyclo[14.12.1.12,27.03,11.04,9.012,29.017,22.023,28]triaconta-1,3(11),4,6,8,12(29),13,15,17,19,21,23(28),24,26-tetradecaene;30-pyrimidin-2-yl-10-thia-30-azaoctacyclo[14.12.1.12,27.03,11.04,9.012,29.017,22.023,28]triaconta-1,3(11),4,6,8,12(29),13,15,17,19,21,23(28),24,26-tetradecaene (CID 160923650) is 30-(4,6-diphenylpyrimidin-2-yl)-10-thia-30-azaoctacyclo[14.12.1.12,27.03,11.04,9.012,29.017,22.023,28]triaconta-1,3(11),4,6,8,12(29),13,15,17,19,21,23(28),24,26-tetradecaene;30-(6-phenyl-2-pyridinyl)-10-thia-30-azaoctacyclo[14.12.1.12,27.03,11.04,9.012,29.017,22.023,28]triaconta-1,3(11),4,6,8,12(29),13,15,17,19,21,23(28),24,26-tetradecaene;30-pyridin-2-yl-10-thia-30-azaoctacyclo[14.12.1.12,27.03,11.04,9.012,29.017,22.023,28]triaconta-1,3(11),4,6,8,12(29),13,15,17,19,21,23(28),24,26-tetradecaene;30-pyrimidin-2-yl-10-thia-30-azaoctacyclo[14.12.1.12,27.03,11.04,9.012,29.017,22.023,28]triaconta-1,3(11),4,6,8,12(29),13,15,17,19,21,23(28),24,26-tetradecaene.

What is the SMILES notation for 30-(4,6-diphenylpyrimidin-2-yl)-10-thia-30-azaoctacyclo[14.12.1.12,27.03,11.04,9.012,29.017,22.023,28]triaconta-1,3(11),4,6,8,12(29),13,15,17,19,21,23(28),24,26-tetradecaene;30-(6-phenyl-2-pyridinyl)-10-thia-30-azaoctacyclo[14.12.1.12,27.03,11.04,9.012,29.017,22.023,28]triaconta-1,3(11),4,6,8,12(29),13,15,17,19,21,23(28),24,26-tetradecaene;30-pyridin-2-yl-10-thia-30-azaoctacyclo[14.12.1.12,27.03,11.04,9.012,29.017,22.023,28]triaconta-1,3(11),4,6,8,12(29),13,15,17,19,21,23(28),24,26-tetradecaene;30-pyrimidin-2-yl-10-thia-30-azaoctacyclo[14.12.1.12,27.03,11.04,9.012,29.017,22.023,28]triaconta-1,3(11),4,6,8,12(29),13,15,17,19,21,23(28),24,26-tetradecaene?

The canonical SMILES for 30-(4,6-diphenylpyrimidin-2-yl)-10-thia-30-azaoctacyclo[14.12.1.12,27.03,11.04,9.012,29.017,22.023,28]triaconta-1,3(11),4,6,8,12(29),13,15,17,19,21,23(28),24,26-tetradecaene;30-(6-phenyl-2-pyridinyl)-10-thia-30-azaoctacyclo[14.12.1.12,27.03,11.04,9.012,29.017,22.023,28]triaconta-1,3(11),4,6,8,12(29),13,15,17,19,21,23(28),24,26-tetradecaene;30-pyridin-2-yl-10-thia-30-azaoctacyclo[14.12.1.12,27.03,11.04,9.012,29.017,22.023,28]triaconta-1,3(11),4,6,8,12(29),13,15,17,19,21,23(28),24,26-tetradecaene;30-pyrimidin-2-yl-10-thia-30-azaoctacyclo[14.12.1.12,27.03,11.04,9.012,29.017,22.023,28]triaconta-1,3(11),4,6,8,12(29),13,15,17,19,21,23(28),24,26-tetradecaene is c1ccc(-c2cc(-c3ccccc3)nc(-n3c4cccc5c4c4c6c(cccc6c6sc7ccccc7c6c43)-c3ccccc3-5)n2)cc1.c1ccc(-c2cccc(-n3c4cccc5c4c4c6c(cccc6c6sc7ccccc7c6c43)-c3ccccc3-5)n2)cc1.c1ccc(-n2c3cccc4c3c3c5c(cccc5c5sc6ccccc6c5c32)-c2ccccc2-4)nc1.c1cnc(-n2c3cccc4c3c3c5c(cccc5c5sc6ccccc6c5c32)-c2ccccc2-4)nc1.

What is the InChIKey of 30-(4,6-diphenylpyrimidin-2-yl)-10-thia-30-azaoctacyclo[14.12.1.12,27.03,11.04,9.012,29.017,22.023,28]triaconta-1,3(11),4,6,8,12(29),13,15,17,19,21,23(28),24,26-tetradecaene;30-(6-phenyl-2-pyridinyl)-10-thia-30-azaoctacyclo[14.12.1.12,27.03,11.04,9.012,29.017,22.023,28]triaconta-1,3(11),4,6,8,12(29),13,15,17,19,21,23(28),24,26-tetradecaene;30-pyridin-2-yl-10-thia-30-azaoctacyclo[14.12.1.12,27.03,11.04,9.012,29.017,22.023,28]triaconta-1,3(11),4,6,8,12(29),13,15,17,19,21,23(28),24,26-tetradecaene;30-pyrimidin-2-yl-10-thia-30-azaoctacyclo[14.12.1.12,27.03,11.04,9.012,29.017,22.023,28]triaconta-1,3(11),4,6,8,12(29),13,15,17,19,21,23(28),24,26-tetradecaene?

The InChIKey is SSIYSHYZGVZNPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H25N3S.C39H22N2S.C33H18N2S.C32H17N3S/c1-3-13-26(14-4-1)34-25-35(27-15-5-2-6-16-27)46-44(45-34)47-36-23-12-21-31-29-18-8-7-17-28(29)30-20-11-22-33-38(30)41(39(31)36)42(47)40-32-19-9-10-24-37(32)48-43(33)40;1-2-11-23(12-3-1)30-19-10-22-33(40-30)41-31-20-9-17-27-25-14-5-4-13-24(25)26-16-8-18-29-34(26)37(35(27)31)38(41)36-28-15-6-7-21-32(28)42-39(29)36;1-2-10-20-19(9-1)21-12-7-14-24-28(21)31-29-22(20)13-8-15-25(29)35(27-17-5-6-18-34-27)32(31)30-23-11-3-4-16-26(23)36-33(24)30;1-2-9-19-18(8-1)20-11-5-13-23-26(20)29-27-21(19)12-6-14-24(27)35(32-33-16-7-17-34-32)30(29)28-22-10-3-4-15-25(22)36-31(23)28/h1-25H;1-22H;1-18H;1-17H.

What are the key properties of 30-(4,6-diphenylpyrimidin-2-yl)-10-thia-30-azaoctacyclo[14.12.1.12,27.03,11.04,9.012,29.017,22.023,28]triaconta-1,3(11),4,6,8,12(29),13,15,17,19,21,23(28),24,26-tetradecaene;30-(6-phenyl-2-pyridinyl)-10-thia-30-azaoctacyclo[14.12.1.12,27.03,11.04,9.012,29.017,22.023,28]triaconta-1,3(11),4,6,8,12(29),13,15,17,19,21,23(28),24,26-tetradecaene;30-pyridin-2-yl-10-thia-30-azaoctacyclo[14.12.1.12,27.03,11.04,9.012,29.017,22.023,28]triaconta-1,3(11),4,6,8,12(29),13,15,17,19,21,23(28),24,26-tetradecaene;30-pyrimidin-2-yl-10-thia-30-azaoctacyclo[14.12.1.12,27.03,11.04,9.012,29.017,22.023,28]triaconta-1,3(11),4,6,8,12(29),13,15,17,19,21,23(28),24,26-tetradecaene?

30-(4,6-diphenylpyrimidin-2-yl)-10-thia-30-azaoctacyclo[14.12.1.12,27.03,11.04,9.012,29.017,22.023,28]triaconta-1,3(11),4,6,8,12(29),13,15,17,19,21,23(28),24,26-tetradecaene;30-(6-phenyl-2-pyridinyl)-10-thia-30-azaoctacyclo[14.12.1.12,27.03,11.04,9.012,29.017,22.023,28]triaconta-1,3(11),4,6,8,12(29),13,15,17,19,21,23(28),24,26-tetradecaene;30-pyridin-2-yl-10-thia-30-azaoctacyclo[14.12.1.12,27.03,11.04,9.012,29.017,22.023,28]triaconta-1,3(11),4,6,8,12(29),13,15,17,19,21,23(28),24,26-tetradecaene;30-pyrimidin-2-yl-10-thia-30-azaoctacyclo[14.12.1.12,27.03,11.04,9.012,29.017,22.023,28]triaconta-1,3(11),4,6,8,12(29),13,15,17,19,21,23(28),24,26-tetradecaene has a molecular weight of 2128.62 g/mol, XLogP of 41.18, 7 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 30-(4,6-diphenylpyrimidin-2-yl)-10-thia-30-azaoctacyclo[14.12.1.12,27.03,11.04,9.012,29.017,22.023,28]triaconta-1,3(11),4,6,8,12(29),13,15,17,19,21,23(28),24,26-tetradecaene;30-(6-phenyl-2-pyridinyl)-10-thia-30-azaoctacyclo[14.12.1.12,27.03,11.04,9.012,29.017,22.023,28]triaconta-1,3(11),4,6,8,12(29),13,15,17,19,21,23(28),24,26-tetradecaene;30-pyridin-2-yl-10-thia-30-azaoctacyclo[14.12.1.12,27.03,11.04,9.012,29.017,22.023,28]triaconta-1,3(11),4,6,8,12(29),13,15,17,19,21,23(28),24,26-tetradecaene;30-pyrimidin-2-yl-10-thia-30-azaoctacyclo[14.12.1.12,27.03,11.04,9.012,29.017,22.023,28]triaconta-1,3(11),4,6,8,12(29),13,15,17,19,21,23(28),24,26-tetradecaene is sourced from PubChem (CID 160923650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).