N-naphthalen-1-yl-N-[4-(3-oxapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16(21),17,19-decaen-18-yl)phenyl]phenanthren-9-amine;N-[4-(3-oxapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16(21),17,19-decaen-18-yl)phenyl]-N-phenanthren-9-ylphenanthren-9-amine

C104H64N2O2 — CID 161255997

About N-naphthalen-1-yl-N-[4-(3-oxapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16(21),17,19-decaen-18-yl)phenyl]phenanthren-9-amine;N-[4-(3-oxapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16(21),17,19-decaen-18-yl)phenyl]-N-phenanthren-9-ylphenanthren-9-amine

N-naphthalen-1-yl-N-[4-(3-oxapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16(21),17,19-decaen-18-yl)phenyl]phenanthren-9-amine;N-[4-(3-oxapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16(21),17,19-decaen-18-yl)phenyl]-N-phenanthren-9-ylphenanthren-9-amine (PubChem CID 161255997) has the molecular formula C104H64N2O2 and a molecular weight of 1373.67 g/mol. Its IUPAC name is N-naphthalen-1-yl-N-[4-(3-oxapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16(21),17,19-decaen-18-yl)phenyl]phenanthren-9-amine;N-[4-(3-oxapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16(21),17,19-decaen-18-yl)phenyl]-N-phenanthren-9-ylphenanthren-9-amine.

Molecular Properties

• Compound Name: N-naphthalen-1-yl-N-[4-(3-oxapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16(21),17,19-decaen-18-yl)phenyl]phenanthren-9-amine;N-[4-(3-oxapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16(21),17,19-decaen-18-yl)phenyl]-N-phenanthren-9-ylphenanthren-9-amine
• PubChem CID: 161255997
• Molecular Formula: C104H64N2O2
• Molecular Weight: 1373.67 g/mol
• Exact Mass: 1372.50
• IUPAC Name: N-naphthalen-1-yl-N-[4-(3-oxapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16(21),17,19-decaen-18-yl)phenyl]phenanthren-9-amine;N-[4-(3-oxapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16(21),17,19-decaen-18-yl)phenyl]-N-phenanthren-9-ylphenanthren-9-amine
• SMILES: c1ccc2c(N(c3ccc(-c4ccc5c(ccc6ccc7c8ccccc8oc7c65)c4)cc3)c3cc4ccccc4c4ccccc34)cccc2c1.c1ccc2c(c1)cc(N(c1ccc(-c3ccc4c(ccc5ccc6c7ccccc7oc6c54)c3)cc1)c1cc3ccccc3c3ccccc13)c1ccccc12
• InChI: InChI=1S/C54H33NO.C50H31NO/c1-3-13-41-37(11-1)32-50(46-17-7-5-15-44(41)46)55(51-33-38-12-2-4-14-42(38)45-16-6-8-18-47(45)51)40-27-23-34(24-28-40)36-26-29-43-39(31-36)22-21-35-25-30-49-48-19-9-10-20-52(48)56-54(49)53(35)43;1-4-14-40-33(10-1)12-9-18-46(40)51(47-31-36-11-2-3-13-39(36)42-15-5-6-16-43(42)47)38-26-22-32(23-27-38)35-25-28-41-37(30-35)21-20-34-24-29-45-44-17-7-8-19-48(44)52-50(45)49(34)41/h1-33H;1-31H
• InChIKey: VBXPZBQPBIJVDJ-UHFFFAOYSA-N
• XLogP: 30.13
• TPSA: 32.76 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 108
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1373.67
LogP ≤ 5	30.13
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 N-naphthalen-1-yl-N-[4-(3-oxapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16(21),17,19-decaen-18-yl)phenyl]phenanthren-9-amine;N-[4-(3-oxapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16(21),17,19-decaen-18-yl)phenyl]-N-phenanthren-9-ylphenanthren-9-amine?

The IUPAC name of N-naphthalen-1-yl-N-[4-(3-oxapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16(21),17,19-decaen-18-yl)phenyl]phenanthren-9-amine;N-[4-(3-oxapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16(21),17,19-decaen-18-yl)phenyl]-N-phenanthren-9-ylphenanthren-9-amine (CID 161255997) is N-naphthalen-1-yl-N-[4-(3-oxapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16(21),17,19-decaen-18-yl)phenyl]phenanthren-9-amine;N-[4-(3-oxapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16(21),17,19-decaen-18-yl)phenyl]-N-phenanthren-9-ylphenanthren-9-amine.

What is the SMILES notation for N-naphthalen-1-yl-N-[4-(3-oxapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16(21),17,19-decaen-18-yl)phenyl]phenanthren-9-amine;N-[4-(3-oxapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16(21),17,19-decaen-18-yl)phenyl]-N-phenanthren-9-ylphenanthren-9-amine?

The canonical SMILES for N-naphthalen-1-yl-N-[4-(3-oxapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16(21),17,19-decaen-18-yl)phenyl]phenanthren-9-amine;N-[4-(3-oxapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16(21),17,19-decaen-18-yl)phenyl]-N-phenanthren-9-ylphenanthren-9-amine is c1ccc2c(N(c3ccc(-c4ccc5c(ccc6ccc7c8ccccc8oc7c65)c4)cc3)c3cc4ccccc4c4ccccc34)cccc2c1.c1ccc2c(c1)cc(N(c1ccc(-c3ccc4c(ccc5ccc6c7ccccc7oc6c54)c3)cc1)c1cc3ccccc3c3ccccc13)c1ccccc12.

What is the InChIKey of N-naphthalen-1-yl-N-[4-(3-oxapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16(21),17,19-decaen-18-yl)phenyl]phenanthren-9-amine;N-[4-(3-oxapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16(21),17,19-decaen-18-yl)phenyl]-N-phenanthren-9-ylphenanthren-9-amine?

The InChIKey is VBXPZBQPBIJVDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H33NO.C50H31NO/c1-3-13-41-37(11-1)32-50(46-17-7-5-15-44(41)46)55(51-33-38-12-2-4-14-42(38)45-16-6-8-18-47(45)51)40-27-23-34(24-28-40)36-26-29-43-39(31-36)22-21-35-25-30-49-48-19-9-10-20-52(48)56-54(49)53(35)43;1-4-14-40-33(10-1)12-9-18-46(40)51(47-31-36-11-2-3-13-39(36)42-15-5-6-16-43(42)47)38-26-22-32(23-27-38)35-25-28-41-37(30-35)21-20-34-24-29-45-44-17-7-8-19-48(44)52-50(45)49(34)41/h1-33H;1-31H.

What are the key properties of N-naphthalen-1-yl-N-[4-(3-oxapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16(21),17,19-decaen-18-yl)phenyl]phenanthren-9-amine;N-[4-(3-oxapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16(21),17,19-decaen-18-yl)phenyl]-N-phenanthren-9-ylphenanthren-9-amine?

N-naphthalen-1-yl-N-[4-(3-oxapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16(21),17,19-decaen-18-yl)phenyl]phenanthren-9-amine;N-[4-(3-oxapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16(21),17,19-decaen-18-yl)phenyl]-N-phenanthren-9-ylphenanthren-9-amine has a molecular weight of 1373.67 g/mol, XLogP of 30.13, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-naphthalen-1-yl-N-[4-(3-oxapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16(21),17,19-decaen-18-yl)phenyl]phenanthren-9-amine;N-[4-(3-oxapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16(21),17,19-decaen-18-yl)phenyl]-N-phenanthren-9-ylphenanthren-9-amine is sourced from PubChem (CID 161255997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).