31-(4,6-diphenylpyrimidin-2-yl)-31-azaoctacyclo[15.12.1.12,28.03,8.09,30.010,15.018,23.024,29]hentriaconta-1,3,5,7,9(30),10,12,14,16,18,20,22,24(29),25,27-pentadecaene;31-(6-phenyl-2-pyridinyl)-31-azaoctacyclo[15.12.1.12,28.03,8.09,30.010,15.018,23.024,29]hentriaconta-1,3,5,7,9(30),10,12,14,16,18,20,22,24(29),25,27-pentadecaene;31-pyridin-2-yl-31-azaoctacyclo[15.12.1.12,28.03,8.09,30.010,15.018,23.024,29]hentriaconta-1,3,5,7,9(30),10,12,14,16,18,20,22,24(29),25,27-pentadecaene;31-pyrimidin-2-yl-31-azaoctacyclo[15.12.1.12,28.03,8.09,30.010,15.018,23.024,29]hentriaconta-1,3,5,7,9(30),10,12,14,16,18,20,22,24(29),25,27-pentadecaene

C156H90N10 — CID 159780207

About 31-(4,6-diphenylpyrimidin-2-yl)-31-azaoctacyclo[15.12.1.12,28.03,8.09,30.010,15.018,23.024,29]hentriaconta-1,3,5,7,9(30),10,12,14,16,18,20,22,24(29),25,27-pentadecaene;31-(6-phenyl-2-pyridinyl)-31-azaoctacyclo[15.12.1.12,28.03,8.09,30.010,15.018,23.024,29]hentriaconta-1,3,5,7,9(30),10,12,14,16,18,20,22,24(29),25,27-pentadecaene;31-pyridin-2-yl-31-azaoctacyclo[15.12.1.12,28.03,8.09,30.010,15.018,23.024,29]hentriaconta-1,3,5,7,9(30),10,12,14,16,18,20,22,24(29),25,27-pentadecaene;31-pyrimidin-2-yl-31-azaoctacyclo[15.12.1.12,28.03,8.09,30.010,15.018,23.024,29]hentriaconta-1,3,5,7,9(30),10,12,14,16,18,20,22,24(29),25,27-pentadecaene

31-(4,6-diphenylpyrimidin-2-yl)-31-azaoctacyclo[15.12.1.12,28.03,8.09,30.010,15.018,23.024,29]hentriaconta-1,3,5,7,9(30),10,12,14,16,18,20,22,24(29),25,27-pentadecaene;31-(6-phenyl-2-pyridinyl)-31-azaoctacyclo[15.12.1.12,28.03,8.09,30.010,15.018,23.024,29]hentriaconta-1,3,5,7,9(30),10,12,14,16,18,20,22,24(29),25,27-pentadecaene;31-pyridin-2-yl-31-azaoctacyclo[15.12.1.12,28.03,8.09,30.010,15.018,23.024,29]hentriaconta-1,3,5,7,9(30),10,12,14,16,18,20,22,24(29),25,27-pentadecaene;31-pyrimidin-2-yl-31-azaoctacyclo[15.12.1.12,28.03,8.09,30.010,15.018,23.024,29]hentriaconta-1,3,5,7,9(30),10,12,14,16,18,20,22,24(29),25,27-pentadecaene (PubChem CID 159780207) has the molecular formula C156H90N10 and a molecular weight of 2104.51 g/mol. Its IUPAC name is 31-(4,6-diphenylpyrimidin-2-yl)-31-azaoctacyclo[15.12.1.12,28.03,8.09,30.010,15.018,23.024,29]hentriaconta-1,3,5,7,9(30),10,12,14,16,18,20,22,24(29),25,27-pentadecaene;31-(6-phenyl-2-pyridinyl)-31-azaoctacyclo[15.12.1.12,28.03,8.09,30.010,15.018,23.024,29]hentriaconta-1,3,5,7,9(30),10,12,14,16,18,20,22,24(29),25,27-pentadecaene;31-pyridin-2-yl-31-azaoctacyclo[15.12.1.12,28.03,8.09,30.010,15.018,23.024,29]hentriaconta-1,3,5,7,9(30),10,12,14,16,18,20,22,24(29),25,27-pentadecaene;31-pyrimidin-2-yl-31-azaoctacyclo[15.12.1.12,28.03,8.09,30.010,15.018,23.024,29]hentriaconta-1,3,5,7,9(30),10,12,14,16,18,20,22,24(29),25,27-pentadecaene.

Molecular Properties

• Compound Name: 31-(4,6-diphenylpyrimidin-2-yl)-31-azaoctacyclo[15.12.1.12,28.03,8.09,30.010,15.018,23.024,29]hentriaconta-1,3,5,7,9(30),10,12,14,16,18,20,22,24(29),25,27-pentadecaene;31-(6-phenyl-2-pyridinyl)-31-azaoctacyclo[15.12.1.12,28.03,8.09,30.010,15.018,23.024,29]hentriaconta-1,3,5,7,9(30),10,12,14,16,18,20,22,24(29),25,27-pentadecaene;31-pyridin-2-yl-31-azaoctacyclo[15.12.1.12,28.03,8.09,30.010,15.018,23.024,29]hentriaconta-1,3,5,7,9(30),10,12,14,16,18,20,22,24(29),25,27-pentadecaene;31-pyrimidin-2-yl-31-azaoctacyclo[15.12.1.12,28.03,8.09,30.010,15.018,23.024,29]hentriaconta-1,3,5,7,9(30),10,12,14,16,18,20,22,24(29),25,27-pentadecaene
• PubChem CID: 159780207
• Molecular Formula: C156H90N10
• Molecular Weight: 2104.51 g/mol
• Exact Mass: 2102.73
• IUPAC Name: 31-(4,6-diphenylpyrimidin-2-yl)-31-azaoctacyclo[15.12.1.12,28.03,8.09,30.010,15.018,23.024,29]hentriaconta-1,3,5,7,9(30),10,12,14,16,18,20,22,24(29),25,27-pentadecaene;31-(6-phenyl-2-pyridinyl)-31-azaoctacyclo[15.12.1.12,28.03,8.09,30.010,15.018,23.024,29]hentriaconta-1,3,5,7,9(30),10,12,14,16,18,20,22,24(29),25,27-pentadecaene;31-pyridin-2-yl-31-azaoctacyclo[15.12.1.12,28.03,8.09,30.010,15.018,23.024,29]hentriaconta-1,3,5,7,9(30),10,12,14,16,18,20,22,24(29),25,27-pentadecaene;31-pyrimidin-2-yl-31-azaoctacyclo[15.12.1.12,28.03,8.09,30.010,15.018,23.024,29]hentriaconta-1,3,5,7,9(30),10,12,14,16,18,20,22,24(29),25,27-pentadecaene
• SMILES: c1ccc(-c2cc(-c3ccccc3)nc(-n3c4cccc5c4c4c6c(cc7ccccc7c6c6ccccc6c43)-c3ccccc3-5)n2)cc1.c1ccc(-c2cccc(-n3c4cccc5c4c4c6c(cc7ccccc7c6c6ccccc6c43)-c3ccccc3-5)n2)cc1.c1ccc(-n2c3cccc4c3c3c5c(cc6ccccc6c5c5ccccc5c32)-c2ccccc2-4)nc1.c1cnc(-n2c3cccc4c3c3c5c(cc6ccccc6c5c5ccccc5c32)-c2ccccc2-4)nc1
• InChI: InChI=1S/C46H27N3.C41H24N2.C35H20N2.C34H19N3/c1-3-14-28(15-4-1)38-27-39(29-16-5-2-6-17-29)48-46(47-38)49-40-25-13-24-34-32-20-9-10-21-33(32)37-26-30-18-7-8-19-31(30)41-35-22-11-12-23-36(35)45(49)44(42(34)40)43(37)41;1-2-12-25(13-3-1)34-21-11-23-36(42-34)43-35-22-10-20-30-28-16-6-7-17-29(28)33-24-26-14-4-5-15-27(26)37-31-18-8-9-19-32(31)41(43)40(38(30)35)39(33)37;1-2-11-22-21(10-1)20-28-24-13-4-3-12-23(24)25-16-9-17-29-32(25)34-33(28)31(22)26-14-5-6-15-27(26)35(34)37(29)30-18-7-8-19-36-30;1-2-10-21-20(9-1)19-27-23-12-4-3-11-22(23)24-15-7-16-28-30(24)32-31(27)29(21)25-13-5-6-14-26(25)33(32)37(28)34-35-17-8-18-36-34/h1-27H;1-24H;1-20H;1-19H
• InChIKey: NHGKTZTXWHACRS-UHFFFAOYSA-N
• XLogP: 40.93
• TPSA: 97.06 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 166
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	2104.51
LogP ≤ 5	40.93
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 31-(4,6-diphenylpyrimidin-2-yl)-31-azaoctacyclo[15.12.1.12,28.03,8.09,30.010,15.018,23.024,29]hentriaconta-1,3,5,7,9(30),10,12,14,16,18,20,22,24(29),25,27-pentadecaene;31-(6-phenyl-2-pyridinyl)-31-azaoctacyclo[15.12.1.12,28.03,8.09,30.010,15.018,23.024,29]hentriaconta-1,3,5,7,9(30),10,12,14,16,18,20,22,24(29),25,27-pentadecaene;31-pyridin-2-yl-31-azaoctacyclo[15.12.1.12,28.03,8.09,30.010,15.018,23.024,29]hentriaconta-1,3,5,7,9(30),10,12,14,16,18,20,22,24(29),25,27-pentadecaene;31-pyrimidin-2-yl-31-azaoctacyclo[15.12.1.12,28.03,8.09,30.010,15.018,23.024,29]hentriaconta-1,3,5,7,9(30),10,12,14,16,18,20,22,24(29),25,27-pentadecaene?

The IUPAC name of 31-(4,6-diphenylpyrimidin-2-yl)-31-azaoctacyclo[15.12.1.12,28.03,8.09,30.010,15.018,23.024,29]hentriaconta-1,3,5,7,9(30),10,12,14,16,18,20,22,24(29),25,27-pentadecaene;31-(6-phenyl-2-pyridinyl)-31-azaoctacyclo[15.12.1.12,28.03,8.09,30.010,15.018,23.024,29]hentriaconta-1,3,5,7,9(30),10,12,14,16,18,20,22,24(29),25,27-pentadecaene;31-pyridin-2-yl-31-azaoctacyclo[15.12.1.12,28.03,8.09,30.010,15.018,23.024,29]hentriaconta-1,3,5,7,9(30),10,12,14,16,18,20,22,24(29),25,27-pentadecaene;31-pyrimidin-2-yl-31-azaoctacyclo[15.12.1.12,28.03,8.09,30.010,15.018,23.024,29]hentriaconta-1,3,5,7,9(30),10,12,14,16,18,20,22,24(29),25,27-pentadecaene (CID 159780207) is 31-(4,6-diphenylpyrimidin-2-yl)-31-azaoctacyclo[15.12.1.12,28.03,8.09,30.010,15.018,23.024,29]hentriaconta-1,3,5,7,9(30),10,12,14,16,18,20,22,24(29),25,27-pentadecaene;31-(6-phenyl-2-pyridinyl)-31-azaoctacyclo[15.12.1.12,28.03,8.09,30.010,15.018,23.024,29]hentriaconta-1,3,5,7,9(30),10,12,14,16,18,20,22,24(29),25,27-pentadecaene;31-pyridin-2-yl-31-azaoctacyclo[15.12.1.12,28.03,8.09,30.010,15.018,23.024,29]hentriaconta-1,3,5,7,9(30),10,12,14,16,18,20,22,24(29),25,27-pentadecaene;31-pyrimidin-2-yl-31-azaoctacyclo[15.12.1.12,28.03,8.09,30.010,15.018,23.024,29]hentriaconta-1,3,5,7,9(30),10,12,14,16,18,20,22,24(29),25,27-pentadecaene.

What is the SMILES notation for 31-(4,6-diphenylpyrimidin-2-yl)-31-azaoctacyclo[15.12.1.12,28.03,8.09,30.010,15.018,23.024,29]hentriaconta-1,3,5,7,9(30),10,12,14,16,18,20,22,24(29),25,27-pentadecaene;31-(6-phenyl-2-pyridinyl)-31-azaoctacyclo[15.12.1.12,28.03,8.09,30.010,15.018,23.024,29]hentriaconta-1,3,5,7,9(30),10,12,14,16,18,20,22,24(29),25,27-pentadecaene;31-pyridin-2-yl-31-azaoctacyclo[15.12.1.12,28.03,8.09,30.010,15.018,23.024,29]hentriaconta-1,3,5,7,9(30),10,12,14,16,18,20,22,24(29),25,27-pentadecaene;31-pyrimidin-2-yl-31-azaoctacyclo[15.12.1.12,28.03,8.09,30.010,15.018,23.024,29]hentriaconta-1,3,5,7,9(30),10,12,14,16,18,20,22,24(29),25,27-pentadecaene?

The canonical SMILES for 31-(4,6-diphenylpyrimidin-2-yl)-31-azaoctacyclo[15.12.1.12,28.03,8.09,30.010,15.018,23.024,29]hentriaconta-1,3,5,7,9(30),10,12,14,16,18,20,22,24(29),25,27-pentadecaene;31-(6-phenyl-2-pyridinyl)-31-azaoctacyclo[15.12.1.12,28.03,8.09,30.010,15.018,23.024,29]hentriaconta-1,3,5,7,9(30),10,12,14,16,18,20,22,24(29),25,27-pentadecaene;31-pyridin-2-yl-31-azaoctacyclo[15.12.1.12,28.03,8.09,30.010,15.018,23.024,29]hentriaconta-1,3,5,7,9(30),10,12,14,16,18,20,22,24(29),25,27-pentadecaene;31-pyrimidin-2-yl-31-azaoctacyclo[15.12.1.12,28.03,8.09,30.010,15.018,23.024,29]hentriaconta-1,3,5,7,9(30),10,12,14,16,18,20,22,24(29),25,27-pentadecaene is c1ccc(-c2cc(-c3ccccc3)nc(-n3c4cccc5c4c4c6c(cc7ccccc7c6c6ccccc6c43)-c3ccccc3-5)n2)cc1.c1ccc(-c2cccc(-n3c4cccc5c4c4c6c(cc7ccccc7c6c6ccccc6c43)-c3ccccc3-5)n2)cc1.c1ccc(-n2c3cccc4c3c3c5c(cc6ccccc6c5c5ccccc5c32)-c2ccccc2-4)nc1.c1cnc(-n2c3cccc4c3c3c5c(cc6ccccc6c5c5ccccc5c32)-c2ccccc2-4)nc1.

What is the InChIKey of 31-(4,6-diphenylpyrimidin-2-yl)-31-azaoctacyclo[15.12.1.12,28.03,8.09,30.010,15.018,23.024,29]hentriaconta-1,3,5,7,9(30),10,12,14,16,18,20,22,24(29),25,27-pentadecaene;31-(6-phenyl-2-pyridinyl)-31-azaoctacyclo[15.12.1.12,28.03,8.09,30.010,15.018,23.024,29]hentriaconta-1,3,5,7,9(30),10,12,14,16,18,20,22,24(29),25,27-pentadecaene;31-pyridin-2-yl-31-azaoctacyclo[15.12.1.12,28.03,8.09,30.010,15.018,23.024,29]hentriaconta-1,3,5,7,9(30),10,12,14,16,18,20,22,24(29),25,27-pentadecaene;31-pyrimidin-2-yl-31-azaoctacyclo[15.12.1.12,28.03,8.09,30.010,15.018,23.024,29]hentriaconta-1,3,5,7,9(30),10,12,14,16,18,20,22,24(29),25,27-pentadecaene?

The InChIKey is NHGKTZTXWHACRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H27N3.C41H24N2.C35H20N2.C34H19N3/c1-3-14-28(15-4-1)38-27-39(29-16-5-2-6-17-29)48-46(47-38)49-40-25-13-24-34-32-20-9-10-21-33(32)37-26-30-18-7-8-19-31(30)41-35-22-11-12-23-36(35)45(49)44(42(34)40)43(37)41;1-2-12-25(13-3-1)34-21-11-23-36(42-34)43-35-22-10-20-30-28-16-6-7-17-29(28)33-24-26-14-4-5-15-27(26)37-31-18-8-9-19-32(31)41(43)40(38(30)35)39(33)37;1-2-11-22-21(10-1)20-28-24-13-4-3-12-23(24)25-16-9-17-29-32(25)34-33(28)31(22)26-14-5-6-15-27(26)35(34)37(29)30-18-7-8-19-36-30;1-2-10-21-20(9-1)19-27-23-12-4-3-11-22(23)24-15-7-16-28-30(24)32-31(27)29(21)25-13-5-6-14-26(25)33(32)37(28)34-35-17-8-18-36-34/h1-27H;1-24H;1-20H;1-19H.

What are the key properties of 31-(4,6-diphenylpyrimidin-2-yl)-31-azaoctacyclo[15.12.1.12,28.03,8.09,30.010,15.018,23.024,29]hentriaconta-1,3,5,7,9(30),10,12,14,16,18,20,22,24(29),25,27-pentadecaene;31-(6-phenyl-2-pyridinyl)-31-azaoctacyclo[15.12.1.12,28.03,8.09,30.010,15.018,23.024,29]hentriaconta-1,3,5,7,9(30),10,12,14,16,18,20,22,24(29),25,27-pentadecaene;31-pyridin-2-yl-31-azaoctacyclo[15.12.1.12,28.03,8.09,30.010,15.018,23.024,29]hentriaconta-1,3,5,7,9(30),10,12,14,16,18,20,22,24(29),25,27-pentadecaene;31-pyrimidin-2-yl-31-azaoctacyclo[15.12.1.12,28.03,8.09,30.010,15.018,23.024,29]hentriaconta-1,3,5,7,9(30),10,12,14,16,18,20,22,24(29),25,27-pentadecaene?

31-(4,6-diphenylpyrimidin-2-yl)-31-azaoctacyclo[15.12.1.12,28.03,8.09,30.010,15.018,23.024,29]hentriaconta-1,3,5,7,9(30),10,12,14,16,18,20,22,24(29),25,27-pentadecaene;31-(6-phenyl-2-pyridinyl)-31-azaoctacyclo[15.12.1.12,28.03,8.09,30.010,15.018,23.024,29]hentriaconta-1,3,5,7,9(30),10,12,14,16,18,20,22,24(29),25,27-pentadecaene;31-pyridin-2-yl-31-azaoctacyclo[15.12.1.12,28.03,8.09,30.010,15.018,23.024,29]hentriaconta-1,3,5,7,9(30),10,12,14,16,18,20,22,24(29),25,27-pentadecaene;31-pyrimidin-2-yl-31-azaoctacyclo[15.12.1.12,28.03,8.09,30.010,15.018,23.024,29]hentriaconta-1,3,5,7,9(30),10,12,14,16,18,20,22,24(29),25,27-pentadecaene has a molecular weight of 2104.51 g/mol, XLogP of 40.93, 7 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 31-(4,6-diphenylpyrimidin-2-yl)-31-azaoctacyclo[15.12.1.12,28.03,8.09,30.010,15.018,23.024,29]hentriaconta-1,3,5,7,9(30),10,12,14,16,18,20,22,24(29),25,27-pentadecaene;31-(6-phenyl-2-pyridinyl)-31-azaoctacyclo[15.12.1.12,28.03,8.09,30.010,15.018,23.024,29]hentriaconta-1,3,5,7,9(30),10,12,14,16,18,20,22,24(29),25,27-pentadecaene;31-pyridin-2-yl-31-azaoctacyclo[15.12.1.12,28.03,8.09,30.010,15.018,23.024,29]hentriaconta-1,3,5,7,9(30),10,12,14,16,18,20,22,24(29),25,27-pentadecaene;31-pyrimidin-2-yl-31-azaoctacyclo[15.12.1.12,28.03,8.09,30.010,15.018,23.024,29]hentriaconta-1,3,5,7,9(30),10,12,14,16,18,20,22,24(29),25,27-pentadecaene is sourced from PubChem (CID 159780207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).