N-[4-(1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaen-5-yl)phenyl]-N-(4-cyclohexa-1,3-dien-1-ylcyclohexa-1,3-dien-1-yl)-4-(9H-fluoren-3-yl)aniline

C55H40N2 — CID 118963221

About N-[4-(1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaen-5-yl)phenyl]-N-(4-cyclohexa-1,3-dien-1-ylcyclohexa-1,3-dien-1-yl)-4-(9H-fluoren-3-yl)aniline

N-[4-(1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaen-5-yl)phenyl]-N-(4-cyclohexa-1,3-dien-1-ylcyclohexa-1,3-dien-1-yl)-4-(9H-fluoren-3-yl)aniline (PubChem CID 118963221) has the molecular formula C55H40N2 and a molecular weight of 728.94 g/mol. Its IUPAC name is N-[4-(1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaen-5-yl)phenyl]-N-(4-cyclohexa-1,3-dien-1-ylcyclohexa-1,3-dien-1-yl)-4-(9H-fluoren-3-yl)aniline.

Molecular Properties

• Compound Name: N-[4-(1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaen-5-yl)phenyl]-N-(4-cyclohexa-1,3-dien-1-ylcyclohexa-1,3-dien-1-yl)-4-(9H-fluoren-3-yl)aniline
• PubChem CID: 118963221
• Molecular Formula: C55H40N2
• Molecular Weight: 728.94 g/mol
• Exact Mass: 728.32
• IUPAC Name: N-[4-(1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaen-5-yl)phenyl]-N-(4-cyclohexa-1,3-dien-1-ylcyclohexa-1,3-dien-1-yl)-4-(9H-fluoren-3-yl)aniline
• SMILES: C1=CCCC(C2=CC=C(N(c3ccc(-c4ccc5c(c4)-c4ccccc4C5)cc3)c3ccc(-c4ccc5c(c4)c4cccc6c7ccccc7n5c64)cc3)CC2)=C1
• InChI: InChI=1S/C55H40N2/c1-2-9-36(10-3-1)37-19-26-44(27-20-37)56(45-28-21-38(22-29-45)40-17-18-43-33-42-11-4-5-12-47(42)51(43)34-40)46-30-23-39(24-31-46)41-25-32-54-52(35-41)50-15-8-14-49-48-13-6-7-16-53(48)57(54)55(49)50/h1-2,4-9,11-19,21-26,28-32,34-35H,3,10,20,27,33H2
• InChIKey: LWVBSTGTEPDOJF-UHFFFAOYSA-N
• XLogP: 14.76
• TPSA: 7.65 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 6
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	728.94
LogP ≤ 5	14.76
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Frequently Asked Questions

What is the IUPAC name of N-[4-(1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaen-5-yl)phenyl]-N-(4-cyclohexa-1,3-dien-1-ylcyclohexa-1,3-dien-1-yl)-4-(9H-fluoren-3-yl)aniline?

The IUPAC name of N-[4-(1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaen-5-yl)phenyl]-N-(4-cyclohexa-1,3-dien-1-ylcyclohexa-1,3-dien-1-yl)-4-(9H-fluoren-3-yl)aniline (CID 118963221) is N-[4-(1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaen-5-yl)phenyl]-N-(4-cyclohexa-1,3-dien-1-ylcyclohexa-1,3-dien-1-yl)-4-(9H-fluoren-3-yl)aniline.

What is the SMILES notation for N-[4-(1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaen-5-yl)phenyl]-N-(4-cyclohexa-1,3-dien-1-ylcyclohexa-1,3-dien-1-yl)-4-(9H-fluoren-3-yl)aniline?

The canonical SMILES for N-[4-(1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaen-5-yl)phenyl]-N-(4-cyclohexa-1,3-dien-1-ylcyclohexa-1,3-dien-1-yl)-4-(9H-fluoren-3-yl)aniline is C1=CCCC(C2=CC=C(N(c3ccc(-c4ccc5c(c4)-c4ccccc4C5)cc3)c3ccc(-c4ccc5c(c4)c4cccc6c7ccccc7n5c64)cc3)CC2)=C1.

What is the InChIKey of N-[4-(1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaen-5-yl)phenyl]-N-(4-cyclohexa-1,3-dien-1-ylcyclohexa-1,3-dien-1-yl)-4-(9H-fluoren-3-yl)aniline?

The InChIKey is LWVBSTGTEPDOJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H40N2/c1-2-9-36(10-3-1)37-19-26-44(27-20-37)56(45-28-21-38(22-29-45)40-17-18-43-33-42-11-4-5-12-47(42)51(43)34-40)46-30-23-39(24-31-46)41-25-32-54-52(35-41)50-15-8-14-49-48-13-6-7-16-53(48)57(54)55(49)50/h1-2,4-9,11-19,21-26,28-32,34-35H,3,10,20,27,33H2.

What are the key properties of N-[4-(1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaen-5-yl)phenyl]-N-(4-cyclohexa-1,3-dien-1-ylcyclohexa-1,3-dien-1-yl)-4-(9H-fluoren-3-yl)aniline?

N-[4-(1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaen-5-yl)phenyl]-N-(4-cyclohexa-1,3-dien-1-ylcyclohexa-1,3-dien-1-yl)-4-(9H-fluoren-3-yl)aniline has a molecular weight of 728.94 g/mol, XLogP of 14.76, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-(1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaen-5-yl)phenyl]-N-(4-cyclohexa-1,3-dien-1-ylcyclohexa-1,3-dien-1-yl)-4-(9H-fluoren-3-yl)aniline is sourced from PubChem (CID 118963221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).