N-(21,21-dimethyl-5-pentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8,10,12,15,17,19-decaenyl)-12,12-dimethyl-N-phenylpentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-7-amine

C52H39N — CID 130290704

About N-(21,21-dimethyl-5-pentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8,10,12,15,17,19-decaenyl)-12,12-dimethyl-N-phenylpentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-7-amine

N-(21,21-dimethyl-5-pentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8,10,12,15,17,19-decaenyl)-12,12-dimethyl-N-phenylpentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-7-amine (PubChem CID 130290704) has the molecular formula C52H39N and a molecular weight of 677.89 g/mol. Its IUPAC name is N-(21,21-dimethyl-5-pentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8,10,12,15,17,19-decaenyl)-12,12-dimethyl-N-phenylpentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-7-amine.

Molecular Properties

• Compound Name: N-(21,21-dimethyl-5-pentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8,10,12,15,17,19-decaenyl)-12,12-dimethyl-N-phenylpentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-7-amine
• PubChem CID: 130290704
• Molecular Formula: C52H39N
• Molecular Weight: 677.89 g/mol
• Exact Mass: 677.31
• IUPAC Name: N-(21,21-dimethyl-5-pentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8,10,12,15,17,19-decaenyl)-12,12-dimethyl-N-phenylpentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-7-amine
• SMILES: CC1(C)c2cc3cc(N(c4ccccc4)c4ccc5c6c(c7ccccc7c5c4)-c4ccccc4C6(C)C)ccc3cc2-c2ccc3ccccc3c21
• InChI: InChI=1S/C52H39N/c1-51(2)46-21-13-12-20-43(46)48-40-19-11-10-18-39(40)44-31-37(25-27-41(44)50(48)51)53(35-15-6-5-7-16-35)36-24-22-33-29-45-42-26-23-32-14-8-9-17-38(32)49(42)52(3,4)47(45)30-34(33)28-36/h5-31H,1-4H3
• InChIKey: ZNZTVHCBJKXHRT-UHFFFAOYSA-N
• XLogP: 14.38
• TPSA: 3.24 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 3
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	677.89
LogP ≤ 5	14.38
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-(21,21-dimethyl-5-pentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8,10,12,15,17,19-decaenyl)-12,12-dimethyl-N-phenylpentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-7-amine?

The IUPAC name of N-(21,21-dimethyl-5-pentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8,10,12,15,17,19-decaenyl)-12,12-dimethyl-N-phenylpentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-7-amine (CID 130290704) is N-(21,21-dimethyl-5-pentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8,10,12,15,17,19-decaenyl)-12,12-dimethyl-N-phenylpentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-7-amine.

What is the SMILES notation for N-(21,21-dimethyl-5-pentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8,10,12,15,17,19-decaenyl)-12,12-dimethyl-N-phenylpentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-7-amine?

The canonical SMILES for N-(21,21-dimethyl-5-pentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8,10,12,15,17,19-decaenyl)-12,12-dimethyl-N-phenylpentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-7-amine is CC1(C)c2cc3cc(N(c4ccccc4)c4ccc5c6c(c7ccccc7c5c4)-c4ccccc4C6(C)C)ccc3cc2-c2ccc3ccccc3c21.

What is the InChIKey of N-(21,21-dimethyl-5-pentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8,10,12,15,17,19-decaenyl)-12,12-dimethyl-N-phenylpentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-7-amine?

The InChIKey is ZNZTVHCBJKXHRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H39N/c1-51(2)46-21-13-12-20-43(46)48-40-19-11-10-18-39(40)44-31-37(25-27-41(44)50(48)51)53(35-15-6-5-7-16-35)36-24-22-33-29-45-42-26-23-32-14-8-9-17-38(32)49(42)52(3,4)47(45)30-34(33)28-36/h5-31H,1-4H3.

What are the key properties of N-(21,21-dimethyl-5-pentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8,10,12,15,17,19-decaenyl)-12,12-dimethyl-N-phenylpentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-7-amine?

N-(21,21-dimethyl-5-pentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8,10,12,15,17,19-decaenyl)-12,12-dimethyl-N-phenylpentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-7-amine has a molecular weight of 677.89 g/mol, XLogP of 14.38, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for N-(21,21-dimethyl-5-pentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8,10,12,15,17,19-decaenyl)-12,12-dimethyl-N-phenylpentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-7-amine is sourced from PubChem (CID 130290704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).