4-naphthalen-2-yl-3-phenyl-3-azapentacyclo[9.6.2.02,6.07,19.014,18]nonadeca-1(17),2(6),4,7,9,11(19),12,14(18),15-nonaene

C34H21N — CID 58835655

IUPAC4-naphthalen-2-yl-3-phenyl-3-azapentacyclo[9.6.2.02,6.07,19.014,18]nonadeca-1(17),2(6),4,7,9,11(19),12,14(18),15-nonaene
SMILESc1ccc(-n2c(-c3ccc4ccccc4c3)cc3c4cccc5ccc6cccc(c6c54)c32)cc1
InChIInChI=1S/C34H21N/c1-2-12-27(13-3-1)35-31(26-19-16-22-8-4-5-9-25(22)20-26)21-30-28-14-6-10-23-17-18-24-11-7-15-29(34(30)35)33(24)32(23)28/h1-21H
InChIKeyDEBYOTMFNZSUOW-UHFFFAOYSA-N
MW443.55 g/mol
LogP9.35
Rot. Bonds2

About 4-naphthalen-2-yl-3-phenyl-3-azapentacyclo[9.6.2.02,6.07,19.014,18]nonadeca-1(17),2(6),4,7,9,11(19),12,14(18),15-nonaene

4-naphthalen-2-yl-3-phenyl-3-azapentacyclo[9.6.2.02,6.07,19.014,18]nonadeca-1(17),2(6),4,7,9,11(19),12,14(18),15-nonaene (PubChem CID 58835655) has the molecular formula C34H21N and a molecular weight of 443.55 g/mol. Its IUPAC name is 4-naphthalen-2-yl-3-phenyl-3-azapentacyclo[9.6.2.02,6.07,19.014,18]nonadeca-1(17),2(6),4,7,9,11(19),12,14(18),15-nonaene.

Molecular Properties

Compound Name4-naphthalen-2-yl-3-phenyl-3-azapentacyclo[9.6.2.02,6.07,19.014,18]nonadeca-1(17),2(6),4,7,9,11(19),12,14(18),15-nonaene
PubChem CID58835655
Molecular FormulaC34H21N
Molecular Weight443.55 g/mol
Exact Mass443.17
IUPAC Name4-naphthalen-2-yl-3-phenyl-3-azapentacyclo[9.6.2.02,6.07,19.014,18]nonadeca-1(17),2(6),4,7,9,11(19),12,14(18),15-nonaene
SMILESc1ccc(-n2c(-c3ccc4ccccc4c3)cc3c4cccc5ccc6cccc(c6c54)c32)cc1
InChIInChI=1S/C34H21N/c1-2-12-27(13-3-1)35-31(26-19-16-22-8-4-5-9-25(22)20-26)21-30-28-14-6-10-23-17-18-24-11-7-15-29(34(30)35)33(24)32(23)28/h1-21H
InChIKeyDEBYOTMFNZSUOW-UHFFFAOYSA-N
XLogP9.35
TPSA4.93 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.55
LogP ≤ 59.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

4-(9,10-dinaphthalen-2-ylanthracen-2-yl)-3-phenyl-3-azapentacyclo[9.6.2.02,6.07,19.014,18]nonadeca-1(17),2(6),4,7,9,11(19),12,14(18),15-nonaene;4-(9,10-diphenylanthracen-2-yl)-3-phenyl-3-azapentacyclo[9.6.2.02,6.07,19.014,18]nonadeca-1(17),2(6),4,7,9,11(19),12,14(18),15-nonaene;4-(10-naphthalen-1-ylanthracen-9-yl)-3-phenyl-3-azapentacyclo[9.6.2.02,6.07,19.014,18]nonadeca-1(17),2(6),4,7,9,11(19),12,14(18),15-nonaene;4-phenyl-3-[4-(10-phenylanthracen-9-yl)phenyl]-3-azapentacyclo[9.6.2.02,6.07,19.014,18]nonadeca-1(17),2(6),4,7,9,11(19),12,14(18),15-nonaene
CID 161109224
3-[4-[2,3-bis(ethenyl)indol-1-yl]phenyl]-4-phenyl-3-azapentacyclo[9.6.2.02,6.07,19.014,18]nonadeca-1(17),2(6),4,7,9,11(19),12,14(18),15-nonaene
CID 143388932
3-(8-naphthalen-2-ylbenzo[c]phenanthren-5-yl)-9-phenylcarbazole
CID 59282542
11-(3-naphthalen-2-ylphenyl)-5-phenylindolo[3,2-b]carbazole
CID 167157338
4,9,14-tris(3-methylphenyl)-3,8,13-triphenyl-3,8,13-triazatetracyclo[10.3.0.02,6.07,11]pentadeca-1,4,6,9,11,14-hexaene
CID 139258312
3-[9-(4-naphthalen-2-ylphenyl)carbazol-3-yl]-9-phenylcarbazole
CID 118231204
9-[3-[6-(4-methylphenyl)pyren-1-yl]phenyl]carbazole;9-[4-(8-naphthalen-2-ylpyren-1-yl)phenyl]carbazole;9-[3-(6-phenylpyren-1-yl)phenyl]carbazole
CID 160792996
N-(4-naphthalen-2-ylphenyl)-N,11-diphenylbenzo[a]carbazol-10-amine
CID 139571824
12-[3-(10-naphthalen-2-ylanthracen-9-yl)phenyl]-12-azapentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene
CID 129086366
9-(4-pyren-2-ylphenyl)carbazole
CID 58273485
2-naphthalen-2-yl-9-phenyl-6-(9-phenylcarbazol-3-yl)carbazole
CID 121262529
2-naphthalen-2-yl-1-phenylpyrrolo[2,3-b]pyridine
CID 139192071

Frequently Asked Questions

What is the IUPAC name of 4-naphthalen-2-yl-3-phenyl-3-azapentacyclo[9.6.2.02,6.07,19.014,18]nonadeca-1(17),2(6),4,7,9,11(19),12,14(18),15-nonaene?
The IUPAC name of 4-naphthalen-2-yl-3-phenyl-3-azapentacyclo[9.6.2.02,6.07,19.014,18]nonadeca-1(17),2(6),4,7,9,11(19),12,14(18),15-nonaene (CID 58835655) is 4-naphthalen-2-yl-3-phenyl-3-azapentacyclo[9.6.2.02,6.07,19.014,18]nonadeca-1(17),2(6),4,7,9,11(19),12,14(18),15-nonaene.
What is the SMILES notation for 4-naphthalen-2-yl-3-phenyl-3-azapentacyclo[9.6.2.02,6.07,19.014,18]nonadeca-1(17),2(6),4,7,9,11(19),12,14(18),15-nonaene?
The canonical SMILES for 4-naphthalen-2-yl-3-phenyl-3-azapentacyclo[9.6.2.02,6.07,19.014,18]nonadeca-1(17),2(6),4,7,9,11(19),12,14(18),15-nonaene is c1ccc(-n2c(-c3ccc4ccccc4c3)cc3c4cccc5ccc6cccc(c6c54)c32)cc1.
What is the InChIKey of 4-naphthalen-2-yl-3-phenyl-3-azapentacyclo[9.6.2.02,6.07,19.014,18]nonadeca-1(17),2(6),4,7,9,11(19),12,14(18),15-nonaene?
The InChIKey is DEBYOTMFNZSUOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H21N/c1-2-12-27(13-3-1)35-31(26-19-16-22-8-4-5-9-25(22)20-26)21-30-28-14-6-10-23-17-18-24-11-7-15-29(34(30)35)33(24)32(23)28/h1-21H.
What are the key properties of 4-naphthalen-2-yl-3-phenyl-3-azapentacyclo[9.6.2.02,6.07,19.014,18]nonadeca-1(17),2(6),4,7,9,11(19),12,14(18),15-nonaene?
4-naphthalen-2-yl-3-phenyl-3-azapentacyclo[9.6.2.02,6.07,19.014,18]nonadeca-1(17),2(6),4,7,9,11(19),12,14(18),15-nonaene has a molecular weight of 443.55 g/mol, XLogP of 9.35, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-naphthalen-2-yl-3-phenyl-3-azapentacyclo[9.6.2.02,6.07,19.014,18]nonadeca-1(17),2(6),4,7,9,11(19),12,14(18),15-nonaene is sourced from PubChem (CID 58835655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).