12-[4-[4-(8,10-dihydropyren-1-yl)naphthalen-1-yl]phenyl]-10,10-dimethyl-2-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1(13),2,4,6,8,11,14,16,18,20-decaene;10,10-dimethyl-12-[4-(4-pyridin-4-ylnaphthalen-1-yl)phenyl]-2-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1(13),2,4,6,8,11,14,16,18,20-decaene;10,10-dimethyl-12-[4-(4-pyrimidin-2-ylnaphthalen-1-yl)phenyl]-2-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1(13),2,4,6,8,11,14,16,18,20-decaene

C139H96N6 — CID 160867192

About 12-[4-[4-(8,10-dihydropyren-1-yl)naphthalen-1-yl]phenyl]-10,10-dimethyl-2-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1(13),2,4,6,8,11,14,16,18,20-decaene;10,10-dimethyl-12-[4-(4-pyridin-4-ylnaphthalen-1-yl)phenyl]-2-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1(13),2,4,6,8,11,14,16,18,20-decaene;10,10-dimethyl-12-[4-(4-pyrimidin-2-ylnaphthalen-1-yl)phenyl]-2-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1(13),2,4,6,8,11,14,16,18,20-decaene

12-[4-[4-(8,10-dihydropyren-1-yl)naphthalen-1-yl]phenyl]-10,10-dimethyl-2-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1(13),2,4,6,8,11,14,16,18,20-decaene;10,10-dimethyl-12-[4-(4-pyridin-4-ylnaphthalen-1-yl)phenyl]-2-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1(13),2,4,6,8,11,14,16,18,20-decaene;10,10-dimethyl-12-[4-(4-pyrimidin-2-ylnaphthalen-1-yl)phenyl]-2-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1(13),2,4,6,8,11,14,16,18,20-decaene (PubChem CID 160867192) has the molecular formula C139H96N6 and a molecular weight of 1850.34 g/mol. Its IUPAC name is 12-[4-[4-(8,10-dihydropyren-1-yl)naphthalen-1-yl]phenyl]-10,10-dimethyl-2-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1(13),2,4,6,8,11,14,16,18,20-decaene;10,10-dimethyl-12-[4-(4-pyridin-4-ylnaphthalen-1-yl)phenyl]-2-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1(13),2,4,6,8,11,14,16,18,20-decaene;10,10-dimethyl-12-[4-(4-pyrimidin-2-ylnaphthalen-1-yl)phenyl]-2-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1(13),2,4,6,8,11,14,16,18,20-decaene.

Molecular Properties

• Compound Name: 12-[4-[4-(8,10-dihydropyren-1-yl)naphthalen-1-yl]phenyl]-10,10-dimethyl-2-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1(13),2,4,6,8,11,14,16,18,20-decaene;10,10-dimethyl-12-[4-(4-pyridin-4-ylnaphthalen-1-yl)phenyl]-2-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1(13),2,4,6,8,11,14,16,18,20-decaene;10,10-dimethyl-12-[4-(4-pyrimidin-2-ylnaphthalen-1-yl)phenyl]-2-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1(13),2,4,6,8,11,14,16,18,20-decaene
• PubChem CID: 160867192
• Molecular Formula: C139H96N6
• Molecular Weight: 1850.34 g/mol
• Exact Mass: 1848.77
• IUPAC Name: 12-[4-[4-(8,10-dihydropyren-1-yl)naphthalen-1-yl]phenyl]-10,10-dimethyl-2-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1(13),2,4,6,8,11,14,16,18,20-decaene;10,10-dimethyl-12-[4-(4-pyridin-4-ylnaphthalen-1-yl)phenyl]-2-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1(13),2,4,6,8,11,14,16,18,20-decaene;10,10-dimethyl-12-[4-(4-pyrimidin-2-ylnaphthalen-1-yl)phenyl]-2-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1(13),2,4,6,8,11,14,16,18,20-decaene
• SMILES: CC1(C)c2ccccc2-c2nc3ccc4ccccc4c3c(-c3ccc(-c4ccc(-c5ccc6ccc7c8c6c5CC=C8CC=C7)c5ccccc45)cc3)c21.CC1(C)c2ccccc2-c2nc3ccc4ccccc4c3c(-c3ccc(-c4ccc(-c5ccncc5)c5ccccc45)cc3)c21.CC1(C)c2ccccc2-c2nc3ccc4ccccc4c3c(-c3ccc(-c4ccc(-c5ncccn5)c5ccccc45)cc3)c21
• InChI: InChI=1S/C54H37N.C43H30N2.C42H29N3/c1-54(2)46-17-8-7-16-45(46)53-52(54)50(51-39-13-4-3-10-32(39)26-31-47(51)55-53)37-20-18-33(19-21-37)38-29-30-42(41-15-6-5-14-40(38)41)43-27-24-36-23-22-34-11-9-12-35-25-28-44(43)49(36)48(34)35;1-43(2)37-14-8-7-13-36(37)42-41(43)39(40-33-10-4-3-9-27(33)19-22-38(40)45-42)30-17-15-28(16-18-30)31-20-21-32(29-23-25-44-26-24-29)35-12-6-5-11-34(31)35;1-42(2)35-15-8-7-14-34(35)40-39(42)37(38-30-11-4-3-10-26(30)20-23-36(38)45-40)28-18-16-27(17-19-28)29-21-22-33(41-43-24-9-25-44-41)32-13-6-5-12-31(29)32/h3-11,13-27,29-31H,12,28H2,1-2H3;3-26H,1-2H3;3-25H,1-2H3
• InChIKey: SLGSFQYNBYJHER-UHFFFAOYSA-N
• XLogP: 36.24
• TPSA: 77.34 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 145
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1850.34
LogP ≤ 5	36.24
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 12-[4-[4-(8,10-dihydropyren-1-yl)naphthalen-1-yl]phenyl]-10,10-dimethyl-2-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1(13),2,4,6,8,11,14,16,18,20-decaene;10,10-dimethyl-12-[4-(4-pyridin-4-ylnaphthalen-1-yl)phenyl]-2-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1(13),2,4,6,8,11,14,16,18,20-decaene;10,10-dimethyl-12-[4-(4-pyrimidin-2-ylnaphthalen-1-yl)phenyl]-2-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1(13),2,4,6,8,11,14,16,18,20-decaene?

The IUPAC name of 12-[4-[4-(8,10-dihydropyren-1-yl)naphthalen-1-yl]phenyl]-10,10-dimethyl-2-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1(13),2,4,6,8,11,14,16,18,20-decaene;10,10-dimethyl-12-[4-(4-pyridin-4-ylnaphthalen-1-yl)phenyl]-2-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1(13),2,4,6,8,11,14,16,18,20-decaene;10,10-dimethyl-12-[4-(4-pyrimidin-2-ylnaphthalen-1-yl)phenyl]-2-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1(13),2,4,6,8,11,14,16,18,20-decaene (CID 160867192) is 12-[4-[4-(8,10-dihydropyren-1-yl)naphthalen-1-yl]phenyl]-10,10-dimethyl-2-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1(13),2,4,6,8,11,14,16,18,20-decaene;10,10-dimethyl-12-[4-(4-pyridin-4-ylnaphthalen-1-yl)phenyl]-2-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1(13),2,4,6,8,11,14,16,18,20-decaene;10,10-dimethyl-12-[4-(4-pyrimidin-2-ylnaphthalen-1-yl)phenyl]-2-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1(13),2,4,6,8,11,14,16,18,20-decaene.

What is the SMILES notation for 12-[4-[4-(8,10-dihydropyren-1-yl)naphthalen-1-yl]phenyl]-10,10-dimethyl-2-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1(13),2,4,6,8,11,14,16,18,20-decaene;10,10-dimethyl-12-[4-(4-pyridin-4-ylnaphthalen-1-yl)phenyl]-2-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1(13),2,4,6,8,11,14,16,18,20-decaene;10,10-dimethyl-12-[4-(4-pyrimidin-2-ylnaphthalen-1-yl)phenyl]-2-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1(13),2,4,6,8,11,14,16,18,20-decaene?

The canonical SMILES for 12-[4-[4-(8,10-dihydropyren-1-yl)naphthalen-1-yl]phenyl]-10,10-dimethyl-2-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1(13),2,4,6,8,11,14,16,18,20-decaene;10,10-dimethyl-12-[4-(4-pyridin-4-ylnaphthalen-1-yl)phenyl]-2-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1(13),2,4,6,8,11,14,16,18,20-decaene;10,10-dimethyl-12-[4-(4-pyrimidin-2-ylnaphthalen-1-yl)phenyl]-2-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1(13),2,4,6,8,11,14,16,18,20-decaene is CC1(C)c2ccccc2-c2nc3ccc4ccccc4c3c(-c3ccc(-c4ccc(-c5ccc6ccc7c8c6c5CC=C8CC=C7)c5ccccc45)cc3)c21.CC1(C)c2ccccc2-c2nc3ccc4ccccc4c3c(-c3ccc(-c4ccc(-c5ccncc5)c5ccccc45)cc3)c21.CC1(C)c2ccccc2-c2nc3ccc4ccccc4c3c(-c3ccc(-c4ccc(-c5ncccn5)c5ccccc45)cc3)c21.

What is the InChIKey of 12-[4-[4-(8,10-dihydropyren-1-yl)naphthalen-1-yl]phenyl]-10,10-dimethyl-2-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1(13),2,4,6,8,11,14,16,18,20-decaene;10,10-dimethyl-12-[4-(4-pyridin-4-ylnaphthalen-1-yl)phenyl]-2-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1(13),2,4,6,8,11,14,16,18,20-decaene;10,10-dimethyl-12-[4-(4-pyrimidin-2-ylnaphthalen-1-yl)phenyl]-2-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1(13),2,4,6,8,11,14,16,18,20-decaene?

The InChIKey is SLGSFQYNBYJHER-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H37N.C43H30N2.C42H29N3/c1-54(2)46-17-8-7-16-45(46)53-52(54)50(51-39-13-4-3-10-32(39)26-31-47(51)55-53)37-20-18-33(19-21-37)38-29-30-42(41-15-6-5-14-40(38)41)43-27-24-36-23-22-34-11-9-12-35-25-28-44(43)49(36)48(34)35;1-43(2)37-14-8-7-13-36(37)42-41(43)39(40-33-10-4-3-9-27(33)19-22-38(40)45-42)30-17-15-28(16-18-30)31-20-21-32(29-23-25-44-26-24-29)35-12-6-5-11-34(31)35;1-42(2)35-15-8-7-14-34(35)40-39(42)37(38-30-11-4-3-10-26(30)20-23-36(38)45-40)28-18-16-27(17-19-28)29-21-22-33(41-43-24-9-25-44-41)32-13-6-5-12-31(29)32/h3-11,13-27,29-31H,12,28H2,1-2H3;3-26H,1-2H3;3-25H,1-2H3.

What are the key properties of 12-[4-[4-(8,10-dihydropyren-1-yl)naphthalen-1-yl]phenyl]-10,10-dimethyl-2-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1(13),2,4,6,8,11,14,16,18,20-decaene;10,10-dimethyl-12-[4-(4-pyridin-4-ylnaphthalen-1-yl)phenyl]-2-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1(13),2,4,6,8,11,14,16,18,20-decaene;10,10-dimethyl-12-[4-(4-pyrimidin-2-ylnaphthalen-1-yl)phenyl]-2-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1(13),2,4,6,8,11,14,16,18,20-decaene?

12-[4-[4-(8,10-dihydropyren-1-yl)naphthalen-1-yl]phenyl]-10,10-dimethyl-2-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1(13),2,4,6,8,11,14,16,18,20-decaene;10,10-dimethyl-12-[4-(4-pyridin-4-ylnaphthalen-1-yl)phenyl]-2-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1(13),2,4,6,8,11,14,16,18,20-decaene;10,10-dimethyl-12-[4-(4-pyrimidin-2-ylnaphthalen-1-yl)phenyl]-2-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1(13),2,4,6,8,11,14,16,18,20-decaene has a molecular weight of 1850.34 g/mol, XLogP of 36.24, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 12-[4-[4-(8,10-dihydropyren-1-yl)naphthalen-1-yl]phenyl]-10,10-dimethyl-2-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1(13),2,4,6,8,11,14,16,18,20-decaene;10,10-dimethyl-12-[4-(4-pyridin-4-ylnaphthalen-1-yl)phenyl]-2-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1(13),2,4,6,8,11,14,16,18,20-decaene;10,10-dimethyl-12-[4-(4-pyrimidin-2-ylnaphthalen-1-yl)phenyl]-2-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1(13),2,4,6,8,11,14,16,18,20-decaene is sourced from PubChem (CID 160867192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).