N-naphthalen-1-yl-N-[4-(8,8,14,14-tetramethyl-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaen-5-yl)cyclohexa-2,4-dien-1-yl]pyridin-2-amine

C45H39N3 — CID 70885488

About N-naphthalen-1-yl-N-[4-(8,8,14,14-tetramethyl-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaen-5-yl)cyclohexa-2,4-dien-1-yl]pyridin-2-amine

N-naphthalen-1-yl-N-[4-(8,8,14,14-tetramethyl-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaen-5-yl)cyclohexa-2,4-dien-1-yl]pyridin-2-amine (PubChem CID 70885488) has the molecular formula C45H39N3 and a molecular weight of 621.83 g/mol. Its IUPAC name is N-naphthalen-1-yl-N-[4-(8,8,14,14-tetramethyl-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaen-5-yl)cyclohexa-2,4-dien-1-yl]pyridin-2-amine.

Molecular Properties

• Compound Name: N-naphthalen-1-yl-N-[4-(8,8,14,14-tetramethyl-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaen-5-yl)cyclohexa-2,4-dien-1-yl]pyridin-2-amine
• PubChem CID: 70885488
• Molecular Formula: C45H39N3
• Molecular Weight: 621.83 g/mol
• Exact Mass: 621.31
• IUPAC Name: N-naphthalen-1-yl-N-[4-(8,8,14,14-tetramethyl-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaen-5-yl)cyclohexa-2,4-dien-1-yl]pyridin-2-amine
• SMILES: CC1(C)c2ccccc2N2c3ccc(C4=CCC(N(c5ccccn5)c5cccc6ccccc56)C=C4)cc3C(C)(C)c3cccc1c32
• InChI: InChI=1S/C45H39N3/c1-44(2)35-16-7-8-19-40(35)48-41-27-24-32(29-38(41)45(3,4)37-18-12-17-36(44)43(37)48)30-22-25-33(26-23-30)47(42-21-9-10-28-46-42)39-20-11-14-31-13-5-6-15-34(31)39/h5-25,27-29,33H,26H2,1-4H3
• InChIKey: UDXXBDPINHOIOE-UHFFFAOYSA-N
• XLogP: 11.53
• TPSA: 19.37 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	621.83
LogP ≤ 5	11.53
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of N-naphthalen-1-yl-N-[4-(8,8,14,14-tetramethyl-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaen-5-yl)cyclohexa-2,4-dien-1-yl]pyridin-2-amine?

The IUPAC name of N-naphthalen-1-yl-N-[4-(8,8,14,14-tetramethyl-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaen-5-yl)cyclohexa-2,4-dien-1-yl]pyridin-2-amine (CID 70885488) is N-naphthalen-1-yl-N-[4-(8,8,14,14-tetramethyl-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaen-5-yl)cyclohexa-2,4-dien-1-yl]pyridin-2-amine.

What is the SMILES notation for N-naphthalen-1-yl-N-[4-(8,8,14,14-tetramethyl-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaen-5-yl)cyclohexa-2,4-dien-1-yl]pyridin-2-amine?

The canonical SMILES for N-naphthalen-1-yl-N-[4-(8,8,14,14-tetramethyl-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaen-5-yl)cyclohexa-2,4-dien-1-yl]pyridin-2-amine is CC1(C)c2ccccc2N2c3ccc(C4=CCC(N(c5ccccn5)c5cccc6ccccc56)C=C4)cc3C(C)(C)c3cccc1c32.

What is the InChIKey of N-naphthalen-1-yl-N-[4-(8,8,14,14-tetramethyl-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaen-5-yl)cyclohexa-2,4-dien-1-yl]pyridin-2-amine?

The InChIKey is UDXXBDPINHOIOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H39N3/c1-44(2)35-16-7-8-19-40(35)48-41-27-24-32(29-38(41)45(3,4)37-18-12-17-36(44)43(37)48)30-22-25-33(26-23-30)47(42-21-9-10-28-46-42)39-20-11-14-31-13-5-6-15-34(31)39/h5-25,27-29,33H,26H2,1-4H3.

What are the key properties of N-naphthalen-1-yl-N-[4-(8,8,14,14-tetramethyl-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaen-5-yl)cyclohexa-2,4-dien-1-yl]pyridin-2-amine?

N-naphthalen-1-yl-N-[4-(8,8,14,14-tetramethyl-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaen-5-yl)cyclohexa-2,4-dien-1-yl]pyridin-2-amine has a molecular weight of 621.83 g/mol, XLogP of 11.53, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-naphthalen-1-yl-N-[4-(8,8,14,14-tetramethyl-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaen-5-yl)cyclohexa-2,4-dien-1-yl]pyridin-2-amine is sourced from PubChem (CID 70885488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).