4-[4-(24-azaheptacyclo[20.6.1.02,15.03,8.09,14.016,21.025,29]nonacosa-1(29),2(15),3,5,7,9,11,13,16,18,20,22,25,27-tetradecaen-24-yl)phenyl]-N,N-diphenylaniline;N-[4-[4-(24-azaheptacyclo[20.6.1.02,15.03,8.09,14.016,21.025,29]nonacosa-1(29),2(15),3,5,7,9,11,13,16,18,20,22,25,27-tetradecaen-24-yl)phenyl]phenyl]-9,9-dimethyl-N-phenylfluoren-2-amine

C113H76N4 — CID 160792109

About 4-[4-(24-azaheptacyclo[20.6.1.02,15.03,8.09,14.016,21.025,29]nonacosa-1(29),2(15),3,5,7,9,11,13,16,18,20,22,25,27-tetradecaen-24-yl)phenyl]-N,N-diphenylaniline;N-[4-[4-(24-azaheptacyclo[20.6.1.02,15.03,8.09,14.016,21.025,29]nonacosa-1(29),2(15),3,5,7,9,11,13,16,18,20,22,25,27-tetradecaen-24-yl)phenyl]phenyl]-9,9-dimethyl-N-phenylfluoren-2-amine

4-[4-(24-azaheptacyclo[20.6.1.02,15.03,8.09,14.016,21.025,29]nonacosa-1(29),2(15),3,5,7,9,11,13,16,18,20,22,25,27-tetradecaen-24-yl)phenyl]-N,N-diphenylaniline;N-[4-[4-(24-azaheptacyclo[20.6.1.02,15.03,8.09,14.016,21.025,29]nonacosa-1(29),2(15),3,5,7,9,11,13,16,18,20,22,25,27-tetradecaen-24-yl)phenyl]phenyl]-9,9-dimethyl-N-phenylfluoren-2-amine (PubChem CID 160792109) has the molecular formula C113H76N4 and a molecular weight of 1489.88 g/mol. Its IUPAC name is 4-[4-(24-azaheptacyclo[20.6.1.02,15.03,8.09,14.016,21.025,29]nonacosa-1(29),2(15),3,5,7,9,11,13,16,18,20,22,25,27-tetradecaen-24-yl)phenyl]-N,N-diphenylaniline;N-[4-[4-(24-azaheptacyclo[20.6.1.02,15.03,8.09,14.016,21.025,29]nonacosa-1(29),2(15),3,5,7,9,11,13,16,18,20,22,25,27-tetradecaen-24-yl)phenyl]phenyl]-9,9-dimethyl-N-phenylfluoren-2-amine.

Molecular Properties

• Compound Name: 4-[4-(24-azaheptacyclo[20.6.1.02,15.03,8.09,14.016,21.025,29]nonacosa-1(29),2(15),3,5,7,9,11,13,16,18,20,22,25,27-tetradecaen-24-yl)phenyl]-N,N-diphenylaniline;N-[4-[4-(24-azaheptacyclo[20.6.1.02,15.03,8.09,14.016,21.025,29]nonacosa-1(29),2(15),3,5,7,9,11,13,16,18,20,22,25,27-tetradecaen-24-yl)phenyl]phenyl]-9,9-dimethyl-N-phenylfluoren-2-amine
• PubChem CID: 160792109
• Molecular Formula: C113H76N4
• Molecular Weight: 1489.88 g/mol
• Exact Mass: 1488.61
• IUPAC Name: 4-[4-(24-azaheptacyclo[20.6.1.02,15.03,8.09,14.016,21.025,29]nonacosa-1(29),2(15),3,5,7,9,11,13,16,18,20,22,25,27-tetradecaen-24-yl)phenyl]-N,N-diphenylaniline;N-[4-[4-(24-azaheptacyclo[20.6.1.02,15.03,8.09,14.016,21.025,29]nonacosa-1(29),2(15),3,5,7,9,11,13,16,18,20,22,25,27-tetradecaen-24-yl)phenyl]phenyl]-9,9-dimethyl-N-phenylfluoren-2-amine
• SMILES: CC1(C)c2ccccc2-c2ccc(N(c3ccccc3)c3ccc(-c4ccc(-n5cc6c7c(cccc75)-c5c(c7ccccc7c7ccccc57)-c5ccccc5-6)cc4)cc3)cc21.c1ccc(N(c2ccccc2)c2ccc(-c3ccc(-n4cc5c6c(cccc64)-c4c(c6ccccc6c6ccccc46)-c4ccccc4-5)cc3)cc2)cc1
• InChI: InChI=1S/C61H42N2.C52H34N2/c1-61(2)55-25-13-12-20-48(55)49-36-35-44(37-56(49)61)63(42-15-4-3-5-16-42)43-33-29-40(30-34-43)39-27-31-41(32-28-39)62-38-54-47-19-8-11-23-52(47)59-50-21-9-6-17-45(50)46-18-7-10-22-51(46)60(59)53-24-14-26-57(62)58(53)54;1-3-14-38(15-4-1)54(39-16-5-2-6-17-39)40-32-28-36(29-33-40)35-26-30-37(31-27-35)53-34-48-43-20-9-12-23-46(43)51-44-21-10-7-18-41(44)42-19-8-11-22-45(42)52(51)47-24-13-25-49(53)50(47)48/h3-38H,1-2H3;1-34H
• InChIKey: SBYQUCVDEKHCLA-UHFFFAOYSA-N
• XLogP: 31.08
• TPSA: 16.34 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 117
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1489.88
LogP ≤ 5	31.08
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[4-(24-azaheptacyclo[20.6.1.02,15.03,8.09,14.016,21.025,29]nonacosa-1(29),2(15),3,5,7,9,11,13,16,18,20,22,25,27-tetradecaen-24-yl)phenyl]-N,N-diphenylaniline;N-[4-[4-(24-azaheptacyclo[20.6.1.02,15.03,8.09,14.016,21.025,29]nonacosa-1(29),2(15),3,5,7,9,11,13,16,18,20,22,25,27-tetradecaen-24-yl)phenyl]phenyl]-9,9-dimethyl-N-phenylfluoren-2-amine?

The IUPAC name of 4-[4-(24-azaheptacyclo[20.6.1.02,15.03,8.09,14.016,21.025,29]nonacosa-1(29),2(15),3,5,7,9,11,13,16,18,20,22,25,27-tetradecaen-24-yl)phenyl]-N,N-diphenylaniline;N-[4-[4-(24-azaheptacyclo[20.6.1.02,15.03,8.09,14.016,21.025,29]nonacosa-1(29),2(15),3,5,7,9,11,13,16,18,20,22,25,27-tetradecaen-24-yl)phenyl]phenyl]-9,9-dimethyl-N-phenylfluoren-2-amine (CID 160792109) is 4-[4-(24-azaheptacyclo[20.6.1.02,15.03,8.09,14.016,21.025,29]nonacosa-1(29),2(15),3,5,7,9,11,13,16,18,20,22,25,27-tetradecaen-24-yl)phenyl]-N,N-diphenylaniline;N-[4-[4-(24-azaheptacyclo[20.6.1.02,15.03,8.09,14.016,21.025,29]nonacosa-1(29),2(15),3,5,7,9,11,13,16,18,20,22,25,27-tetradecaen-24-yl)phenyl]phenyl]-9,9-dimethyl-N-phenylfluoren-2-amine.

What is the SMILES notation for 4-[4-(24-azaheptacyclo[20.6.1.02,15.03,8.09,14.016,21.025,29]nonacosa-1(29),2(15),3,5,7,9,11,13,16,18,20,22,25,27-tetradecaen-24-yl)phenyl]-N,N-diphenylaniline;N-[4-[4-(24-azaheptacyclo[20.6.1.02,15.03,8.09,14.016,21.025,29]nonacosa-1(29),2(15),3,5,7,9,11,13,16,18,20,22,25,27-tetradecaen-24-yl)phenyl]phenyl]-9,9-dimethyl-N-phenylfluoren-2-amine?

The canonical SMILES for 4-[4-(24-azaheptacyclo[20.6.1.02,15.03,8.09,14.016,21.025,29]nonacosa-1(29),2(15),3,5,7,9,11,13,16,18,20,22,25,27-tetradecaen-24-yl)phenyl]-N,N-diphenylaniline;N-[4-[4-(24-azaheptacyclo[20.6.1.02,15.03,8.09,14.016,21.025,29]nonacosa-1(29),2(15),3,5,7,9,11,13,16,18,20,22,25,27-tetradecaen-24-yl)phenyl]phenyl]-9,9-dimethyl-N-phenylfluoren-2-amine is CC1(C)c2ccccc2-c2ccc(N(c3ccccc3)c3ccc(-c4ccc(-n5cc6c7c(cccc75)-c5c(c7ccccc7c7ccccc57)-c5ccccc5-6)cc4)cc3)cc21.c1ccc(N(c2ccccc2)c2ccc(-c3ccc(-n4cc5c6c(cccc64)-c4c(c6ccccc6c6ccccc46)-c4ccccc4-5)cc3)cc2)cc1.

What is the InChIKey of 4-[4-(24-azaheptacyclo[20.6.1.02,15.03,8.09,14.016,21.025,29]nonacosa-1(29),2(15),3,5,7,9,11,13,16,18,20,22,25,27-tetradecaen-24-yl)phenyl]-N,N-diphenylaniline;N-[4-[4-(24-azaheptacyclo[20.6.1.02,15.03,8.09,14.016,21.025,29]nonacosa-1(29),2(15),3,5,7,9,11,13,16,18,20,22,25,27-tetradecaen-24-yl)phenyl]phenyl]-9,9-dimethyl-N-phenylfluoren-2-amine?

The InChIKey is SBYQUCVDEKHCLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C61H42N2.C52H34N2/c1-61(2)55-25-13-12-20-48(55)49-36-35-44(37-56(49)61)63(42-15-4-3-5-16-42)43-33-29-40(30-34-43)39-27-31-41(32-28-39)62-38-54-47-19-8-11-23-52(47)59-50-21-9-6-17-45(50)46-18-7-10-22-51(46)60(59)53-24-14-26-57(62)58(53)54;1-3-14-38(15-4-1)54(39-16-5-2-6-17-39)40-32-28-36(29-33-40)35-26-30-37(31-27-35)53-34-48-43-20-9-12-23-46(43)51-44-21-10-7-18-41(44)42-19-8-11-22-45(42)52(51)47-24-13-25-49(53)50(47)48/h3-38H,1-2H3;1-34H.

What are the key properties of 4-[4-(24-azaheptacyclo[20.6.1.02,15.03,8.09,14.016,21.025,29]nonacosa-1(29),2(15),3,5,7,9,11,13,16,18,20,22,25,27-tetradecaen-24-yl)phenyl]-N,N-diphenylaniline;N-[4-[4-(24-azaheptacyclo[20.6.1.02,15.03,8.09,14.016,21.025,29]nonacosa-1(29),2(15),3,5,7,9,11,13,16,18,20,22,25,27-tetradecaen-24-yl)phenyl]phenyl]-9,9-dimethyl-N-phenylfluoren-2-amine?

4-[4-(24-azaheptacyclo[20.6.1.02,15.03,8.09,14.016,21.025,29]nonacosa-1(29),2(15),3,5,7,9,11,13,16,18,20,22,25,27-tetradecaen-24-yl)phenyl]-N,N-diphenylaniline;N-[4-[4-(24-azaheptacyclo[20.6.1.02,15.03,8.09,14.016,21.025,29]nonacosa-1(29),2(15),3,5,7,9,11,13,16,18,20,22,25,27-tetradecaen-24-yl)phenyl]phenyl]-9,9-dimethyl-N-phenylfluoren-2-amine has a molecular weight of 1489.88 g/mol, XLogP of 31.08, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-(24-azaheptacyclo[20.6.1.02,15.03,8.09,14.016,21.025,29]nonacosa-1(29),2(15),3,5,7,9,11,13,16,18,20,22,25,27-tetradecaen-24-yl)phenyl]-N,N-diphenylaniline;N-[4-[4-(24-azaheptacyclo[20.6.1.02,15.03,8.09,14.016,21.025,29]nonacosa-1(29),2(15),3,5,7,9,11,13,16,18,20,22,25,27-tetradecaen-24-yl)phenyl]phenyl]-9,9-dimethyl-N-phenylfluoren-2-amine is sourced from PubChem (CID 160792109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).