30-(4,6-diphenylpyrimidin-2-yl)-10-phenyl-10,30-diazaoctacyclo[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-diphenyl-1,3,5-triazin-2-yl)-10-phenyl-10,30-diazaoctacyclo[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;10-phenyl-30-pyrimidin-2-yl-10,30-diazaoctacyclo[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

C137H81N13 — CID 161087588

About 30-(4,6-diphenylpyrimidin-2-yl)-10-phenyl-10,30-diazaoctacyclo[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-diphenyl-1,3,5-triazin-2-yl)-10-phenyl-10,30-diazaoctacyclo[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;10-phenyl-30-pyrimidin-2-yl-10,30-diazaoctacyclo[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-phenyl-10,30-diazaoctacyclo[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-diphenyl-1,3,5-triazin-2-yl)-10-phenyl-10,30-diazaoctacyclo[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;10-phenyl-30-pyrimidin-2-yl-10,30-diazaoctacyclo[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 161087588) has the molecular formula C137H81N13 and a molecular weight of 1909.25 g/mol. Its IUPAC name is 30-(4,6-diphenylpyrimidin-2-yl)-10-phenyl-10,30-diazaoctacyclo[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-diphenyl-1,3,5-triazin-2-yl)-10-phenyl-10,30-diazaoctacyclo[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;10-phenyl-30-pyrimidin-2-yl-10,30-diazaoctacyclo[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-phenyl-10,30-diazaoctacyclo[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-diphenyl-1,3,5-triazin-2-yl)-10-phenyl-10,30-diazaoctacyclo[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;10-phenyl-30-pyrimidin-2-yl-10,30-diazaoctacyclo[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: 161087588
• Molecular Formula: C137H81N13
• Molecular Weight: 1909.25 g/mol
• Exact Mass: 1907.67
• IUPAC Name: 30-(4,6-diphenylpyrimidin-2-yl)-10-phenyl-10,30-diazaoctacyclo[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-diphenyl-1,3,5-triazin-2-yl)-10-phenyl-10,30-diazaoctacyclo[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;10-phenyl-30-pyrimidin-2-yl-10,30-diazaoctacyclo[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(cccc6c6c(c7ccccc7n6-c6ccccc6)c43)-c3ccccc3-5)n2)cc1.c1ccc(-c2nc(-c3ccccc3)nc(-n3c4cccc5c4c4c6c(cccc6c6c(c7ccccc7n6-c6ccccc6)c43)-c3ccccc3-5)n2)cc1.c1ccc(-n2c3ccccc3c3c2c2cccc4c2c2c5c(cccc5n(-c5ncccn5)c23)-c2ccccc2-4)cc1
• InChI: InChI=1S/C50H30N4.C49H29N5.C38H22N4/c1-4-16-31(17-5-1)40-30-41(32-18-6-2-7-19-32)52-50(51-40)54-43-29-15-26-37-35-23-11-10-22-34(35)36-25-14-27-39-44(36)47(45(37)43)49(54)46-38-24-12-13-28-42(38)53(48(39)46)33-20-8-3-9-21-33;1-4-16-30(17-5-1)47-50-48(31-18-6-2-7-19-31)52-49(51-47)54-40-29-15-26-36-34-23-11-10-22-33(34)35-25-14-27-38-41(35)44(42(36)40)46(54)43-37-24-12-13-28-39(37)53(45(38)43)32-20-8-3-9-21-32;1-2-11-23(12-3-1)41-30-19-7-6-15-28(30)34-36(41)29-18-8-16-26-24-13-4-5-14-25(24)27-17-9-20-31-33(27)35(32(26)29)37(34)42(31)38-39-21-10-22-40-38/h1-30H;1-29H;1-22H
• InChIKey: UGSRQWDKIFJVBG-UHFFFAOYSA-N
• XLogP: 34.48
• TPSA: 119.81 Ų
• H-Bond Acceptors: 13
• Rotatable Bonds: 10
• Heavy Atoms: 150
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1909.25
LogP ≤ 5	34.48
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

What is the IUPAC name of 30-(4,6-diphenylpyrimidin-2-yl)-10-phenyl-10,30-diazaoctacyclo[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-diphenyl-1,3,5-triazin-2-yl)-10-phenyl-10,30-diazaoctacyclo[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;10-phenyl-30-pyrimidin-2-yl-10,30-diazaoctacyclo[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-phenyl-10,30-diazaoctacyclo[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-diphenyl-1,3,5-triazin-2-yl)-10-phenyl-10,30-diazaoctacyclo[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;10-phenyl-30-pyrimidin-2-yl-10,30-diazaoctacyclo[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 161087588) is 30-(4,6-diphenylpyrimidin-2-yl)-10-phenyl-10,30-diazaoctacyclo[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-diphenyl-1,3,5-triazin-2-yl)-10-phenyl-10,30-diazaoctacyclo[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;10-phenyl-30-pyrimidin-2-yl-10,30-diazaoctacyclo[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-phenyl-10,30-diazaoctacyclo[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-diphenyl-1,3,5-triazin-2-yl)-10-phenyl-10,30-diazaoctacyclo[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;10-phenyl-30-pyrimidin-2-yl-10,30-diazaoctacyclo[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-phenyl-10,30-diazaoctacyclo[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-diphenyl-1,3,5-triazin-2-yl)-10-phenyl-10,30-diazaoctacyclo[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;10-phenyl-30-pyrimidin-2-yl-10,30-diazaoctacyclo[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(cccc6c6c(c7ccccc7n6-c6ccccc6)c43)-c3ccccc3-5)n2)cc1.c1ccc(-c2nc(-c3ccccc3)nc(-n3c4cccc5c4c4c6c(cccc6c6c(c7ccccc7n6-c6ccccc6)c43)-c3ccccc3-5)n2)cc1.c1ccc(-n2c3ccccc3c3c2c2cccc4c2c2c5c(cccc5n(-c5ncccn5)c23)-c2ccccc2-4)cc1.

What is the InChIKey of 30-(4,6-diphenylpyrimidin-2-yl)-10-phenyl-10,30-diazaoctacyclo[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-diphenyl-1,3,5-triazin-2-yl)-10-phenyl-10,30-diazaoctacyclo[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;10-phenyl-30-pyrimidin-2-yl-10,30-diazaoctacyclo[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 UGSRQWDKIFJVBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H30N4.C49H29N5.C38H22N4/c1-4-16-31(17-5-1)40-30-41(32-18-6-2-7-19-32)52-50(51-40)54-43-29-15-26-37-35-23-11-10-22-34(35)36-25-14-27-39-44(36)47(45(37)43)49(54)46-38-24-12-13-28-42(38)53(48(39)46)33-20-8-3-9-21-33;1-4-16-30(17-5-1)47-50-48(31-18-6-2-7-19-31)52-49(51-47)54-40-29-15-26-36-34-23-11-10-22-33(34)35-25-14-27-38-41(35)44(42(36)40)46(54)43-37-24-12-13-28-39(37)53(45(38)43)32-20-8-3-9-21-32;1-2-11-23(12-3-1)41-30-19-7-6-15-28(30)34-36(41)29-18-8-16-26-24-13-4-5-14-25(24)27-17-9-20-31-33(27)35(32(26)29)37(34)42(31)38-39-21-10-22-40-38/h1-30H;1-29H;1-22H.

What are the key properties of 30-(4,6-diphenylpyrimidin-2-yl)-10-phenyl-10,30-diazaoctacyclo[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-diphenyl-1,3,5-triazin-2-yl)-10-phenyl-10,30-diazaoctacyclo[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;10-phenyl-30-pyrimidin-2-yl-10,30-diazaoctacyclo[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-phenyl-10,30-diazaoctacyclo[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-diphenyl-1,3,5-triazin-2-yl)-10-phenyl-10,30-diazaoctacyclo[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;10-phenyl-30-pyrimidin-2-yl-10,30-diazaoctacyclo[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 1909.25 g/mol, XLogP of 34.48, 10 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 30-(4,6-diphenylpyrimidin-2-yl)-10-phenyl-10,30-diazaoctacyclo[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-diphenyl-1,3,5-triazin-2-yl)-10-phenyl-10,30-diazaoctacyclo[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;10-phenyl-30-pyrimidin-2-yl-10,30-diazaoctacyclo[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 161087588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).