3-[15-(4,6-diphenylpyrimidin-2-yl)-15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8(13),9,11-heptaen-4-yl]-15-naphthalen-1-yl-15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8(13),9,11-heptaene;3-[15-(4,6-diphenylpyrimidin-2-yl)-15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8(13),9,11-heptaen-4-yl]-15-phenyl-15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8(13),9,11-heptaene;3-[15-(4,6-diphenyl-1,3,5-triazin-2-yl)-15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8(13),9,11-heptaen-4-yl]-15-phenyl-15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8(13),9,11-heptaene

C153H91N13 — CID 158568124

About 3-[15-(4,6-diphenylpyrimidin-2-yl)-15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8(13),9,11-heptaen-4-yl]-15-naphthalen-1-yl-15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8(13),9,11-heptaene;3-[15-(4,6-diphenylpyrimidin-2-yl)-15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8(13),9,11-heptaen-4-yl]-15-phenyl-15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8(13),9,11-heptaene;3-[15-(4,6-diphenyl-1,3,5-triazin-2-yl)-15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8(13),9,11-heptaen-4-yl]-15-phenyl-15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8(13),9,11-heptaene

3-[15-(4,6-diphenylpyrimidin-2-yl)-15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8(13),9,11-heptaen-4-yl]-15-naphthalen-1-yl-15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8(13),9,11-heptaene;3-[15-(4,6-diphenylpyrimidin-2-yl)-15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8(13),9,11-heptaen-4-yl]-15-phenyl-15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8(13),9,11-heptaene;3-[15-(4,6-diphenyl-1,3,5-triazin-2-yl)-15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8(13),9,11-heptaen-4-yl]-15-phenyl-15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8(13),9,11-heptaene (PubChem CID 158568124) has the molecular formula C153H91N13 and a molecular weight of 2111.50 g/mol. Its IUPAC name is 3-[15-(4,6-diphenylpyrimidin-2-yl)-15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8(13),9,11-heptaen-4-yl]-15-naphthalen-1-yl-15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8(13),9,11-heptaene;3-[15-(4,6-diphenylpyrimidin-2-yl)-15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8(13),9,11-heptaen-4-yl]-15-phenyl-15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8(13),9,11-heptaene;3-[15-(4,6-diphenyl-1,3,5-triazin-2-yl)-15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8(13),9,11-heptaen-4-yl]-15-phenyl-15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8(13),9,11-heptaene.

Molecular Properties

• Compound Name: 3-[15-(4,6-diphenylpyrimidin-2-yl)-15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8(13),9,11-heptaen-4-yl]-15-naphthalen-1-yl-15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8(13),9,11-heptaene;3-[15-(4,6-diphenylpyrimidin-2-yl)-15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8(13),9,11-heptaen-4-yl]-15-phenyl-15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8(13),9,11-heptaene;3-[15-(4,6-diphenyl-1,3,5-triazin-2-yl)-15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8(13),9,11-heptaen-4-yl]-15-phenyl-15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8(13),9,11-heptaene
• PubChem CID: 158568124
• Molecular Formula: C153H91N13
• Molecular Weight: 2111.50 g/mol
• Exact Mass: 2109.75
• IUPAC Name: 3-[15-(4,6-diphenylpyrimidin-2-yl)-15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8(13),9,11-heptaen-4-yl]-15-naphthalen-1-yl-15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8(13),9,11-heptaene;3-[15-(4,6-diphenylpyrimidin-2-yl)-15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8(13),9,11-heptaen-4-yl]-15-phenyl-15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8(13),9,11-heptaene;3-[15-(4,6-diphenyl-1,3,5-triazin-2-yl)-15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8(13),9,11-heptaen-4-yl]-15-phenyl-15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8(13),9,11-heptaene
• SMILES: c1ccc(-c2cc(-c3ccccc3)nc(-n3c4cccc5ccc6c(-c7cc8ccc9cccc%10c9c8c(c7)n%10-c7cccc8ccccc78)ccc3c6c54)n2)cc1.c1ccc(-c2cc(-c3ccccc3)nc(-n3c4cccc5ccc6c(-c7cc8ccc9cccc%10c9c8c(c7)n%10-c7ccccc7)ccc3c6c54)n2)cc1.c1ccc(-c2nc(-c3ccccc3)nc(-n3c4cccc5ccc6c(-c7cc8ccc9cccc%10c9c8c(c7)n%10-c7ccccc7)ccc3c6c54)n2)cc1
• InChI: InChI=1S/C54H32N4.C50H30N4.C49H29N5/c1-3-13-34(14-4-1)43-32-44(35-15-5-2-6-16-35)56-54(55-43)58-47-23-11-19-37-26-27-42-40(28-29-48(58)53(42)51(37)47)39-30-38-25-24-36-18-10-22-46-50(36)52(38)49(31-39)57(46)45-21-9-17-33-12-7-8-20-41(33)45;1-4-12-31(13-5-1)40-30-41(32-14-6-2-7-15-32)52-50(51-40)54-43-21-11-17-34-24-25-39-38(26-27-44(54)49(39)47(34)43)36-28-35-23-22-33-16-10-20-42-46(33)48(35)45(29-36)53(42)37-18-8-3-9-19-37;1-4-12-32(13-5-1)47-50-48(33-14-6-2-7-15-33)52-49(51-47)54-40-21-11-17-31-24-25-38-37(26-27-41(54)46(38)44(31)40)35-28-34-23-22-30-16-10-20-39-43(30)45(34)42(29-35)53(39)36-18-8-3-9-19-36/h1-32H;1-30H;1-29H
• InChIKey: HRSUUEYDWNDWEY-UHFFFAOYSA-N
• XLogP: 39.11
• TPSA: 119.81 Ų
• H-Bond Acceptors: 13
• Rotatable Bonds: 15
• Heavy Atoms: 166
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2111.50
LogP ≤ 5	39.11
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[15-(4,6-diphenylpyrimidin-2-yl)-15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8(13),9,11-heptaen-4-yl]-15-naphthalen-1-yl-15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8(13),9,11-heptaene;3-[15-(4,6-diphenylpyrimidin-2-yl)-15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8(13),9,11-heptaen-4-yl]-15-phenyl-15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8(13),9,11-heptaene;3-[15-(4,6-diphenyl-1,3,5-triazin-2-yl)-15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8(13),9,11-heptaen-4-yl]-15-phenyl-15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8(13),9,11-heptaene?

The IUPAC name of 3-[15-(4,6-diphenylpyrimidin-2-yl)-15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8(13),9,11-heptaen-4-yl]-15-naphthalen-1-yl-15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8(13),9,11-heptaene;3-[15-(4,6-diphenylpyrimidin-2-yl)-15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8(13),9,11-heptaen-4-yl]-15-phenyl-15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8(13),9,11-heptaene;3-[15-(4,6-diphenyl-1,3,5-triazin-2-yl)-15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8(13),9,11-heptaen-4-yl]-15-phenyl-15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8(13),9,11-heptaene (CID 158568124) is 3-[15-(4,6-diphenylpyrimidin-2-yl)-15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8(13),9,11-heptaen-4-yl]-15-naphthalen-1-yl-15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8(13),9,11-heptaene;3-[15-(4,6-diphenylpyrimidin-2-yl)-15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8(13),9,11-heptaen-4-yl]-15-phenyl-15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8(13),9,11-heptaene;3-[15-(4,6-diphenyl-1,3,5-triazin-2-yl)-15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8(13),9,11-heptaen-4-yl]-15-phenyl-15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8(13),9,11-heptaene.

What is the SMILES notation for 3-[15-(4,6-diphenylpyrimidin-2-yl)-15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8(13),9,11-heptaen-4-yl]-15-naphthalen-1-yl-15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8(13),9,11-heptaene;3-[15-(4,6-diphenylpyrimidin-2-yl)-15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8(13),9,11-heptaen-4-yl]-15-phenyl-15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8(13),9,11-heptaene;3-[15-(4,6-diphenyl-1,3,5-triazin-2-yl)-15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8(13),9,11-heptaen-4-yl]-15-phenyl-15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8(13),9,11-heptaene?

The canonical SMILES for 3-[15-(4,6-diphenylpyrimidin-2-yl)-15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8(13),9,11-heptaen-4-yl]-15-naphthalen-1-yl-15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8(13),9,11-heptaene;3-[15-(4,6-diphenylpyrimidin-2-yl)-15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8(13),9,11-heptaen-4-yl]-15-phenyl-15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8(13),9,11-heptaene;3-[15-(4,6-diphenyl-1,3,5-triazin-2-yl)-15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8(13),9,11-heptaen-4-yl]-15-phenyl-15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8(13),9,11-heptaene is c1ccc(-c2cc(-c3ccccc3)nc(-n3c4cccc5ccc6c(-c7cc8ccc9cccc%10c9c8c(c7)n%10-c7cccc8ccccc78)ccc3c6c54)n2)cc1.c1ccc(-c2cc(-c3ccccc3)nc(-n3c4cccc5ccc6c(-c7cc8ccc9cccc%10c9c8c(c7)n%10-c7ccccc7)ccc3c6c54)n2)cc1.c1ccc(-c2nc(-c3ccccc3)nc(-n3c4cccc5ccc6c(-c7cc8ccc9cccc%10c9c8c(c7)n%10-c7ccccc7)ccc3c6c54)n2)cc1.

What is the InChIKey of 3-[15-(4,6-diphenylpyrimidin-2-yl)-15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8(13),9,11-heptaen-4-yl]-15-naphthalen-1-yl-15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8(13),9,11-heptaene;3-[15-(4,6-diphenylpyrimidin-2-yl)-15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8(13),9,11-heptaen-4-yl]-15-phenyl-15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8(13),9,11-heptaene;3-[15-(4,6-diphenyl-1,3,5-triazin-2-yl)-15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8(13),9,11-heptaen-4-yl]-15-phenyl-15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8(13),9,11-heptaene?

The InChIKey is HRSUUEYDWNDWEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H32N4.C50H30N4.C49H29N5/c1-3-13-34(14-4-1)43-32-44(35-15-5-2-6-16-35)56-54(55-43)58-47-23-11-19-37-26-27-42-40(28-29-48(58)53(42)51(37)47)39-30-38-25-24-36-18-10-22-46-50(36)52(38)49(31-39)57(46)45-21-9-17-33-12-7-8-20-41(33)45;1-4-12-31(13-5-1)40-30-41(32-14-6-2-7-15-32)52-50(51-40)54-43-21-11-17-34-24-25-39-38(26-27-44(54)49(39)47(34)43)36-28-35-23-22-33-16-10-20-42-46(33)48(35)45(29-36)53(42)37-18-8-3-9-19-37;1-4-12-32(13-5-1)47-50-48(33-14-6-2-7-15-33)52-49(51-47)54-40-21-11-17-31-24-25-38-37(26-27-41(54)46(38)44(31)40)35-28-34-23-22-30-16-10-20-39-43(30)45(34)42(29-35)53(39)36-18-8-3-9-19-36/h1-32H;1-30H;1-29H.

What are the key properties of 3-[15-(4,6-diphenylpyrimidin-2-yl)-15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8(13),9,11-heptaen-4-yl]-15-naphthalen-1-yl-15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8(13),9,11-heptaene;3-[15-(4,6-diphenylpyrimidin-2-yl)-15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8(13),9,11-heptaen-4-yl]-15-phenyl-15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8(13),9,11-heptaene;3-[15-(4,6-diphenyl-1,3,5-triazin-2-yl)-15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8(13),9,11-heptaen-4-yl]-15-phenyl-15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8(13),9,11-heptaene?

3-[15-(4,6-diphenylpyrimidin-2-yl)-15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8(13),9,11-heptaen-4-yl]-15-naphthalen-1-yl-15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8(13),9,11-heptaene;3-[15-(4,6-diphenylpyrimidin-2-yl)-15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8(13),9,11-heptaen-4-yl]-15-phenyl-15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8(13),9,11-heptaene;3-[15-(4,6-diphenyl-1,3,5-triazin-2-yl)-15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8(13),9,11-heptaen-4-yl]-15-phenyl-15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8(13),9,11-heptaene has a molecular weight of 2111.50 g/mol, XLogP of 39.11, 15 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[15-(4,6-diphenylpyrimidin-2-yl)-15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8(13),9,11-heptaen-4-yl]-15-naphthalen-1-yl-15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8(13),9,11-heptaene;3-[15-(4,6-diphenylpyrimidin-2-yl)-15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8(13),9,11-heptaen-4-yl]-15-phenyl-15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8(13),9,11-heptaene;3-[15-(4,6-diphenyl-1,3,5-triazin-2-yl)-15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8(13),9,11-heptaen-4-yl]-15-phenyl-15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8(13),9,11-heptaene is sourced from PubChem (CID 158568124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).