30-(6-phenyl-2-pyridinyl)-11-thia-30-azaoctacyclo[19.7.1.13,28.02,7.08,20.010,18.012,17.025,29]triaconta-1(28),2(7),3,5,8(20),9,12,14,16,18,21,23,25(29),26-tetradecaene;30-pyridin-2-yl-11-thia-30-azaoctacyclo[19.7.1.13,28.02,7.08,20.010,18.012,17.025,29]triaconta-1(28),2(7),3,5,8(20),9,12,14,16,18,21,23,25(29),26-tetradecaene;30-pyrimidin-2-yl-11-thia-30-azaoctacyclo[19.7.1.13,28.02,7.08,20.010,18.012,17.025,29]triaconta-1(28),2(7),3,5,8(20),9,12,14,16,18,21,23,25(29),26-tetradecaene

C104H57N7S3 — CID 159735599

About 30-(6-phenyl-2-pyridinyl)-11-thia-30-azaoctacyclo[19.7.1.13,28.02,7.08,20.010,18.012,17.025,29]triaconta-1(28),2(7),3,5,8(20),9,12,14,16,18,21,23,25(29),26-tetradecaene;30-pyridin-2-yl-11-thia-30-azaoctacyclo[19.7.1.13,28.02,7.08,20.010,18.012,17.025,29]triaconta-1(28),2(7),3,5,8(20),9,12,14,16,18,21,23,25(29),26-tetradecaene;30-pyrimidin-2-yl-11-thia-30-azaoctacyclo[19.7.1.13,28.02,7.08,20.010,18.012,17.025,29]triaconta-1(28),2(7),3,5,8(20),9,12,14,16,18,21,23,25(29),26-tetradecaene

30-(6-phenyl-2-pyridinyl)-11-thia-30-azaoctacyclo[19.7.1.13,28.02,7.08,20.010,18.012,17.025,29]triaconta-1(28),2(7),3,5,8(20),9,12,14,16,18,21,23,25(29),26-tetradecaene;30-pyridin-2-yl-11-thia-30-azaoctacyclo[19.7.1.13,28.02,7.08,20.010,18.012,17.025,29]triaconta-1(28),2(7),3,5,8(20),9,12,14,16,18,21,23,25(29),26-tetradecaene;30-pyrimidin-2-yl-11-thia-30-azaoctacyclo[19.7.1.13,28.02,7.08,20.010,18.012,17.025,29]triaconta-1(28),2(7),3,5,8(20),9,12,14,16,18,21,23,25(29),26-tetradecaene (PubChem CID 159735599) has the molecular formula C104H57N7S3 and a molecular weight of 1500.85 g/mol. Its IUPAC name is 30-(6-phenyl-2-pyridinyl)-11-thia-30-azaoctacyclo[19.7.1.13,28.02,7.08,20.010,18.012,17.025,29]triaconta-1(28),2(7),3,5,8(20),9,12,14,16,18,21,23,25(29),26-tetradecaene;30-pyridin-2-yl-11-thia-30-azaoctacyclo[19.7.1.13,28.02,7.08,20.010,18.012,17.025,29]triaconta-1(28),2(7),3,5,8(20),9,12,14,16,18,21,23,25(29),26-tetradecaene;30-pyrimidin-2-yl-11-thia-30-azaoctacyclo[19.7.1.13,28.02,7.08,20.010,18.012,17.025,29]triaconta-1(28),2(7),3,5,8(20),9,12,14,16,18,21,23,25(29),26-tetradecaene.

Molecular Properties

• Compound Name: 30-(6-phenyl-2-pyridinyl)-11-thia-30-azaoctacyclo[19.7.1.13,28.02,7.08,20.010,18.012,17.025,29]triaconta-1(28),2(7),3,5,8(20),9,12,14,16,18,21,23,25(29),26-tetradecaene;30-pyridin-2-yl-11-thia-30-azaoctacyclo[19.7.1.13,28.02,7.08,20.010,18.012,17.025,29]triaconta-1(28),2(7),3,5,8(20),9,12,14,16,18,21,23,25(29),26-tetradecaene;30-pyrimidin-2-yl-11-thia-30-azaoctacyclo[19.7.1.13,28.02,7.08,20.010,18.012,17.025,29]triaconta-1(28),2(7),3,5,8(20),9,12,14,16,18,21,23,25(29),26-tetradecaene
• PubChem CID: 159735599
• Molecular Formula: C104H57N7S3
• Molecular Weight: 1500.85 g/mol
• Exact Mass: 1499.38
• IUPAC Name: 30-(6-phenyl-2-pyridinyl)-11-thia-30-azaoctacyclo[19.7.1.13,28.02,7.08,20.010,18.012,17.025,29]triaconta-1(28),2(7),3,5,8(20),9,12,14,16,18,21,23,25(29),26-tetradecaene;30-pyridin-2-yl-11-thia-30-azaoctacyclo[19.7.1.13,28.02,7.08,20.010,18.012,17.025,29]triaconta-1(28),2(7),3,5,8(20),9,12,14,16,18,21,23,25(29),26-tetradecaene;30-pyrimidin-2-yl-11-thia-30-azaoctacyclo[19.7.1.13,28.02,7.08,20.010,18.012,17.025,29]triaconta-1(28),2(7),3,5,8(20),9,12,14,16,18,21,23,25(29),26-tetradecaene
• SMILES: c1ccc(-c2cccc(-n3c4cccc5c4c4c6c(cccc6ccc43)-c3cc4c(cc3-5)sc3ccccc34)n2)cc1.c1ccc(-n2c3cccc4c3c3c5c(cccc5ccc32)-c2cc3c(cc2-4)sc2ccccc23)nc1.c1cnc(-n2c3cccc4c3c3c5c(cccc5ccc32)-c2cc3c(cc2-4)sc2ccccc23)nc1
• InChI: InChI=1S/C39H22N2S.C33H18N2S.C32H17N3S/c1-2-9-23(10-3-1)31-15-8-18-36(40-31)41-32-16-7-14-27-29-22-35-30(25-12-4-5-17-34(25)42-35)21-28(29)26-13-6-11-24-19-20-33(41)39(37(24)26)38(27)32;1-2-12-28-20(8-1)25-17-23-21-9-5-7-19-14-15-27-33(31(19)21)32-22(24(23)18-29(25)36-28)10-6-11-26(32)35(27)30-13-3-4-16-34-30;1-2-11-27-19(7-1)24-16-22-20-8-3-6-18-12-13-26-31(29(18)20)30-21(23(22)17-28(24)36-27)9-4-10-25(30)35(26)32-33-14-5-15-34-32/h1-22H;1-18H;1-17H
• InChIKey: NBUJKUVFDYFTID-UHFFFAOYSA-N
• XLogP: 29.10
• TPSA: 66.35 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 4
• Heavy Atoms: 114
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1500.85
LogP ≤ 5	29.10
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 30-(6-phenyl-2-pyridinyl)-11-thia-30-azaoctacyclo[19.7.1.13,28.02,7.08,20.010,18.012,17.025,29]triaconta-1(28),2(7),3,5,8(20),9,12,14,16,18,21,23,25(29),26-tetradecaene;30-pyridin-2-yl-11-thia-30-azaoctacyclo[19.7.1.13,28.02,7.08,20.010,18.012,17.025,29]triaconta-1(28),2(7),3,5,8(20),9,12,14,16,18,21,23,25(29),26-tetradecaene;30-pyrimidin-2-yl-11-thia-30-azaoctacyclo[19.7.1.13,28.02,7.08,20.010,18.012,17.025,29]triaconta-1(28),2(7),3,5,8(20),9,12,14,16,18,21,23,25(29),26-tetradecaene?

The IUPAC name of 30-(6-phenyl-2-pyridinyl)-11-thia-30-azaoctacyclo[19.7.1.13,28.02,7.08,20.010,18.012,17.025,29]triaconta-1(28),2(7),3,5,8(20),9,12,14,16,18,21,23,25(29),26-tetradecaene;30-pyridin-2-yl-11-thia-30-azaoctacyclo[19.7.1.13,28.02,7.08,20.010,18.012,17.025,29]triaconta-1(28),2(7),3,5,8(20),9,12,14,16,18,21,23,25(29),26-tetradecaene;30-pyrimidin-2-yl-11-thia-30-azaoctacyclo[19.7.1.13,28.02,7.08,20.010,18.012,17.025,29]triaconta-1(28),2(7),3,5,8(20),9,12,14,16,18,21,23,25(29),26-tetradecaene (CID 159735599) is 30-(6-phenyl-2-pyridinyl)-11-thia-30-azaoctacyclo[19.7.1.13,28.02,7.08,20.010,18.012,17.025,29]triaconta-1(28),2(7),3,5,8(20),9,12,14,16,18,21,23,25(29),26-tetradecaene;30-pyridin-2-yl-11-thia-30-azaoctacyclo[19.7.1.13,28.02,7.08,20.010,18.012,17.025,29]triaconta-1(28),2(7),3,5,8(20),9,12,14,16,18,21,23,25(29),26-tetradecaene;30-pyrimidin-2-yl-11-thia-30-azaoctacyclo[19.7.1.13,28.02,7.08,20.010,18.012,17.025,29]triaconta-1(28),2(7),3,5,8(20),9,12,14,16,18,21,23,25(29),26-tetradecaene.

What is the SMILES notation for 30-(6-phenyl-2-pyridinyl)-11-thia-30-azaoctacyclo[19.7.1.13,28.02,7.08,20.010,18.012,17.025,29]triaconta-1(28),2(7),3,5,8(20),9,12,14,16,18,21,23,25(29),26-tetradecaene;30-pyridin-2-yl-11-thia-30-azaoctacyclo[19.7.1.13,28.02,7.08,20.010,18.012,17.025,29]triaconta-1(28),2(7),3,5,8(20),9,12,14,16,18,21,23,25(29),26-tetradecaene;30-pyrimidin-2-yl-11-thia-30-azaoctacyclo[19.7.1.13,28.02,7.08,20.010,18.012,17.025,29]triaconta-1(28),2(7),3,5,8(20),9,12,14,16,18,21,23,25(29),26-tetradecaene?

The canonical SMILES for 30-(6-phenyl-2-pyridinyl)-11-thia-30-azaoctacyclo[19.7.1.13,28.02,7.08,20.010,18.012,17.025,29]triaconta-1(28),2(7),3,5,8(20),9,12,14,16,18,21,23,25(29),26-tetradecaene;30-pyridin-2-yl-11-thia-30-azaoctacyclo[19.7.1.13,28.02,7.08,20.010,18.012,17.025,29]triaconta-1(28),2(7),3,5,8(20),9,12,14,16,18,21,23,25(29),26-tetradecaene;30-pyrimidin-2-yl-11-thia-30-azaoctacyclo[19.7.1.13,28.02,7.08,20.010,18.012,17.025,29]triaconta-1(28),2(7),3,5,8(20),9,12,14,16,18,21,23,25(29),26-tetradecaene is c1ccc(-c2cccc(-n3c4cccc5c4c4c6c(cccc6ccc43)-c3cc4c(cc3-5)sc3ccccc34)n2)cc1.c1ccc(-n2c3cccc4c3c3c5c(cccc5ccc32)-c2cc3c(cc2-4)sc2ccccc23)nc1.c1cnc(-n2c3cccc4c3c3c5c(cccc5ccc32)-c2cc3c(cc2-4)sc2ccccc23)nc1.

What is the InChIKey of 30-(6-phenyl-2-pyridinyl)-11-thia-30-azaoctacyclo[19.7.1.13,28.02,7.08,20.010,18.012,17.025,29]triaconta-1(28),2(7),3,5,8(20),9,12,14,16,18,21,23,25(29),26-tetradecaene;30-pyridin-2-yl-11-thia-30-azaoctacyclo[19.7.1.13,28.02,7.08,20.010,18.012,17.025,29]triaconta-1(28),2(7),3,5,8(20),9,12,14,16,18,21,23,25(29),26-tetradecaene;30-pyrimidin-2-yl-11-thia-30-azaoctacyclo[19.7.1.13,28.02,7.08,20.010,18.012,17.025,29]triaconta-1(28),2(7),3,5,8(20),9,12,14,16,18,21,23,25(29),26-tetradecaene?

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

What are the key properties of 30-(6-phenyl-2-pyridinyl)-11-thia-30-azaoctacyclo[19.7.1.13,28.02,7.08,20.010,18.012,17.025,29]triaconta-1(28),2(7),3,5,8(20),9,12,14,16,18,21,23,25(29),26-tetradecaene;30-pyridin-2-yl-11-thia-30-azaoctacyclo[19.7.1.13,28.02,7.08,20.010,18.012,17.025,29]triaconta-1(28),2(7),3,5,8(20),9,12,14,16,18,21,23,25(29),26-tetradecaene;30-pyrimidin-2-yl-11-thia-30-azaoctacyclo[19.7.1.13,28.02,7.08,20.010,18.012,17.025,29]triaconta-1(28),2(7),3,5,8(20),9,12,14,16,18,21,23,25(29),26-tetradecaene?

30-(6-phenyl-2-pyridinyl)-11-thia-30-azaoctacyclo[19.7.1.13,28.02,7.08,20.010,18.012,17.025,29]triaconta-1(28),2(7),3,5,8(20),9,12,14,16,18,21,23,25(29),26-tetradecaene;30-pyridin-2-yl-11-thia-30-azaoctacyclo[19.7.1.13,28.02,7.08,20.010,18.012,17.025,29]triaconta-1(28),2(7),3,5,8(20),9,12,14,16,18,21,23,25(29),26-tetradecaene;30-pyrimidin-2-yl-11-thia-30-azaoctacyclo[19.7.1.13,28.02,7.08,20.010,18.012,17.025,29]triaconta-1(28),2(7),3,5,8(20),9,12,14,16,18,21,23,25(29),26-tetradecaene has a molecular weight of 1500.85 g/mol, XLogP of 29.10, 4 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 30-(6-phenyl-2-pyridinyl)-11-thia-30-azaoctacyclo[19.7.1.13,28.02,7.08,20.010,18.012,17.025,29]triaconta-1(28),2(7),3,5,8(20),9,12,14,16,18,21,23,25(29),26-tetradecaene;30-pyridin-2-yl-11-thia-30-azaoctacyclo[19.7.1.13,28.02,7.08,20.010,18.012,17.025,29]triaconta-1(28),2(7),3,5,8(20),9,12,14,16,18,21,23,25(29),26-tetradecaene;30-pyrimidin-2-yl-11-thia-30-azaoctacyclo[19.7.1.13,28.02,7.08,20.010,18.012,17.025,29]triaconta-1(28),2(7),3,5,8(20),9,12,14,16,18,21,23,25(29),26-tetradecaene is sourced from PubChem (CID 159735599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).