5-phenanthren-9-yl-N-phenyl-N-(4-phenylphenyl)-9,14-dioxapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaen-7-amine

C50H31NO2 — CID 170536105

IUPAC5-phenanthren-9-yl-N-phenyl-N-(4-phenylphenyl)-9,14-dioxapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaen-7-amine
SMILESc1ccc(-c2ccc(N(c3ccccc3)c3cc(-c4cc5ccccc5c5ccccc45)cc4c3oc3ccc5oc6ccccc6c5c34)cc2)cc1
InChIInChI=1S/C50H31NO2/c1-3-13-32(14-4-1)33-23-25-37(26-24-33)51(36-16-5-2-6-17-36)44-31-35(42-29-34-15-7-8-18-38(34)39-19-9-10-20-40(39)42)30-43-49-47(53-50(43)44)28-27-46-48(49)41-21-11-12-22-45(41)52-46/h1-31H
InChIKeyIWBAMJMUHKVFQS-UHFFFAOYSA-N
MW677.80 g/mol
LogP14.60
Rot. Bonds5

About 5-phenanthren-9-yl-N-phenyl-N-(4-phenylphenyl)-9,14-dioxapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaen-7-amine

5-phenanthren-9-yl-N-phenyl-N-(4-phenylphenyl)-9,14-dioxapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaen-7-amine (PubChem CID 170536105) has the molecular formula C50H31NO2 and a molecular weight of 677.80 g/mol. Its IUPAC name is 5-phenanthren-9-yl-N-phenyl-N-(4-phenylphenyl)-9,14-dioxapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaen-7-amine.

Molecular Properties

Compound Name5-phenanthren-9-yl-N-phenyl-N-(4-phenylphenyl)-9,14-dioxapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaen-7-amine
PubChem CID170536105
Molecular FormulaC50H31NO2
Molecular Weight677.80 g/mol
Exact Mass677.24
IUPAC Name5-phenanthren-9-yl-N-phenyl-N-(4-phenylphenyl)-9,14-dioxapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaen-7-amine
SMILESc1ccc(-c2ccc(N(c3ccccc3)c3cc(-c4cc5ccccc5c5ccccc45)cc4c3oc3ccc5oc6ccccc6c5c34)cc2)cc1
InChIInChI=1S/C50H31NO2/c1-3-13-32(14-4-1)33-23-25-37(26-24-33)51(36-16-5-2-6-17-36)44-31-35(42-29-34-15-7-8-18-38(34)39-19-9-10-20-40(39)42)30-43-49-47(53-50(43)44)28-27-46-48(49)41-21-11-12-22-45(41)52-46/h1-31H
InChIKeyIWBAMJMUHKVFQS-UHFFFAOYSA-N
XLogP14.60
TPSA29.52 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500677.80
LogP ≤ 514.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 5-phenanthren-9-yl-N-phenyl-N-(4-phenylphenyl)-9,14-dioxapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaen-7-amine with MolForge

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Related Compounds

5-naphthalen-1-yl-N,N-bis(4-phenylphenyl)-9,14-dioxapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaen-7-amine
CID 170535875
4-(7-phenanthren-9-yl-9,14-dioxapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaen-5-yl)-N,N-diphenylaniline
CID 170535844
5-phenanthren-9-yl-N-phenyl-N-(9,9'-spirobi[fluorene]-2-yl)-9,14-dioxapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaen-7-amine
CID 170536382
1-phenanthren-3-yl-N-(4-phenanthren-9-ylphenyl)-N-(4-phenylphenyl)dibenzofuran-2-amine
CID 177280903
N-(4-phenanthren-9-ylphenyl)-N-(3-phenylphenyl)dibenzofuran-1-amine
CID 163411525
1-N-dibenzofuran-2-yl-3-N-dibenzofuran-4-yl-5-phenanthren-9-yl-1-N,3-N-diphenylbenzene-1,3-diamine
CID 162770482
N-(3-phenanthren-9-ylphenyl)-4-phenyl-N-[4-(3-phenylphenyl)phenyl]dibenzofuran-1-amine
CID 177069616
N-[4-(3-naphtho[2,1-b][1]benzofuran-2-ylphenyl)phenyl]-N-(4-phenanthren-9-ylphenyl)-2-phenylaniline
CID 170127479
N-(4-dibenzofuran-2-ylphenyl)-N-[4-(4-phenylphenyl)phenyl]phenanthren-9-amine
CID 88567900
N-(3-dibenzofuran-4-ylphenyl)-5-phenanthren-9-yl-2-phenyl-N-(4-phenylphenyl)aniline
CID 167234646
N-(4-phenanthren-9-yl-2-phenylphenyl)-N-(4-phenylphenyl)dibenzofuran-3-amine
CID 154950525
N-(5-phenanthren-9-yl-2-phenylphenyl)-N-phenyldibenzofuran-3-amine
CID 167235145

Frequently Asked Questions

What is the IUPAC name of 5-phenanthren-9-yl-N-phenyl-N-(4-phenylphenyl)-9,14-dioxapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaen-7-amine?
The IUPAC name of 5-phenanthren-9-yl-N-phenyl-N-(4-phenylphenyl)-9,14-dioxapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaen-7-amine (CID 170536105) is 5-phenanthren-9-yl-N-phenyl-N-(4-phenylphenyl)-9,14-dioxapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaen-7-amine.
What is the SMILES notation for 5-phenanthren-9-yl-N-phenyl-N-(4-phenylphenyl)-9,14-dioxapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaen-7-amine?
The canonical SMILES for 5-phenanthren-9-yl-N-phenyl-N-(4-phenylphenyl)-9,14-dioxapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaen-7-amine is c1ccc(-c2ccc(N(c3ccccc3)c3cc(-c4cc5ccccc5c5ccccc45)cc4c3oc3ccc5oc6ccccc6c5c34)cc2)cc1.
What is the InChIKey of 5-phenanthren-9-yl-N-phenyl-N-(4-phenylphenyl)-9,14-dioxapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaen-7-amine?
The InChIKey is IWBAMJMUHKVFQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H31NO2/c1-3-13-32(14-4-1)33-23-25-37(26-24-33)51(36-16-5-2-6-17-36)44-31-35(42-29-34-15-7-8-18-38(34)39-19-9-10-20-40(39)42)30-43-49-47(53-50(43)44)28-27-46-48(49)41-21-11-12-22-45(41)52-46/h1-31H.
What are the key properties of 5-phenanthren-9-yl-N-phenyl-N-(4-phenylphenyl)-9,14-dioxapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaen-7-amine?
5-phenanthren-9-yl-N-phenyl-N-(4-phenylphenyl)-9,14-dioxapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaen-7-amine has a molecular weight of 677.80 g/mol, XLogP of 14.60, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-phenanthren-9-yl-N-phenyl-N-(4-phenylphenyl)-9,14-dioxapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaen-7-amine is sourced from PubChem (CID 170536105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).