3-(9,9-dimethyl-5-pentacyclo[9.7.1.02,10.03,8.015,19]nonadeca-1(18),2(10),3(8),4,6,11,13,15(19),16-nonaenyl)-9-[4-(4-naphthalen-1-ylphenyl)quinazolin-2-yl]carbazole

C57H37N3 — CID 129272589

IUPAC3-(9,9-dimethyl-5-pentacyclo[9.7.1.02,10.03,8.015,19]nonadeca-1(18),2(10),3(8),4,6,11,13,15(19),16-nonaenyl)-9-[4-(4-naphthalen-1-ylphenyl)quinazolin-2-yl]carbazole
SMILESCC1(C)C2=C(c3cc(-c4ccc5c(c4)c4ccccc4n5-c4nc(-c5ccc(-c6cccc7ccccc67)cc5)c5ccccc5n4)ccc31)c1cccc3cccc2c13
InChIInChI=1S/C57H37N3/c1-57(2)48-30-28-38(33-47(48)53-44-20-10-14-36-15-11-21-45(52(36)44)54(53)57)39-29-31-51-46(32-39)42-17-6-8-23-50(42)60(51)56-58-49-22-7-5-18-43(49)55(59-56)37-26-24-35(25-27-37)41-19-9-13-34-12-3-4-16-40(34)41/h3-33H,1-2H3
InChIKeyHZLNKQLJOGOGDC-UHFFFAOYSA-N
MW763.94 g/mol
LogP14.60
Rot. Bonds4

About 3-(9,9-dimethyl-5-pentacyclo[9.7.1.02,10.03,8.015,19]nonadeca-1(18),2(10),3(8),4,6,11,13,15(19),16-nonaenyl)-9-[4-(4-naphthalen-1-ylphenyl)quinazolin-2-yl]carbazole

3-(9,9-dimethyl-5-pentacyclo[9.7.1.02,10.03,8.015,19]nonadeca-1(18),2(10),3(8),4,6,11,13,15(19),16-nonaenyl)-9-[4-(4-naphthalen-1-ylphenyl)quinazolin-2-yl]carbazole (PubChem CID 129272589) has the molecular formula C57H37N3 and a molecular weight of 763.94 g/mol. Its IUPAC name is 3-(9,9-dimethyl-5-pentacyclo[9.7.1.02,10.03,8.015,19]nonadeca-1(18),2(10),3(8),4,6,11,13,15(19),16-nonaenyl)-9-[4-(4-naphthalen-1-ylphenyl)quinazolin-2-yl]carbazole.

Molecular Properties

Compound Name3-(9,9-dimethyl-5-pentacyclo[9.7.1.02,10.03,8.015,19]nonadeca-1(18),2(10),3(8),4,6,11,13,15(19),16-nonaenyl)-9-[4-(4-naphthalen-1-ylphenyl)quinazolin-2-yl]carbazole
PubChem CID129272589
Molecular FormulaC57H37N3
Molecular Weight763.94 g/mol
Exact Mass763.30
IUPAC Name3-(9,9-dimethyl-5-pentacyclo[9.7.1.02,10.03,8.015,19]nonadeca-1(18),2(10),3(8),4,6,11,13,15(19),16-nonaenyl)-9-[4-(4-naphthalen-1-ylphenyl)quinazolin-2-yl]carbazole
SMILESCC1(C)C2=C(c3cc(-c4ccc5c(c4)c4ccccc4n5-c4nc(-c5ccc(-c6cccc7ccccc67)cc5)c5ccccc5n4)ccc31)c1cccc3cccc2c13
InChIInChI=1S/C57H37N3/c1-57(2)48-30-28-38(33-47(48)53-44-20-10-14-36-15-11-21-45(52(36)44)54(53)57)39-29-31-51-46(32-39)42-17-6-8-23-50(42)60(51)56-58-49-22-7-5-18-43(49)55(59-56)37-26-24-35(25-27-37)41-19-9-13-34-12-3-4-16-40(34)41/h3-33H,1-2H3
InChIKeyHZLNKQLJOGOGDC-UHFFFAOYSA-N
XLogP14.60
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500763.94
LogP ≤ 514.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3-(9,9-dimethyl-5-pentacyclo[9.7.1.02,10.03,8.015,19]nonadeca-1(18),2(10),3(8),4,6,11,13,15(19),16-nonaenyl)-9-[4-(4-naphthalen-1-ylphenyl)quinazolin-2-yl]carbazole with MolForge

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Related Compounds

3-(9,9-dimethylfluoren-3-yl)-9-[4-(4-phenylphenyl)quinazolin-2-yl]carbazole
CID 142356903
15,15-dimethyl-7-(9-phenylcarbazol-3-yl)-11-(4-phenylquinazolin-2-yl)-11-azahexacyclo[14.7.1.02,14.04,12.05,10.020,24]tetracosa-1(23),2(14),3,5(10),6,8,12,16,18,20(24),21-undecaene
CID 135274073
22,22-dimethyl-14-phenyl-5-(9-phenylcarbazol-3-yl)-9-(4-phenylquinazolin-2-yl)-9,14-diazahexacyclo[11.10.0.02,10.03,8.015,23.016,21]tricosa-1(13),2(10),3(8),4,6,11,15(23),16,18,20-decaene
CID 90270374
7,7-dimethyl-2-[3-(9-phenylcarbazol-3-yl)phenyl]-5-(4-phenylquinazolin-2-yl)indeno[2,1-b]carbazole
CID 118517262
12-[4-(4-naphthalen-1-ylphenyl)quinazolin-2-yl]-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene
CID 131999015
2-[4-(9,9-dimethylfluoren-2-yl)phenyl]-9-(4-phenylquinazolin-2-yl)carbazole
CID 129312343
7,7-dimethyl-2-[3-(9-phenylcarbazol-2-yl)carbazol-9-yl]benzo[e]perimidine
CID 147523957
4-[9-[4-(4-naphthalen-1-ylphenyl)quinazolin-2-yl]carbazol-2-yl]-9-phenylcarbazole
CID 118034704
16,16-dimethyl-10-(4-phenylquinazolin-2-yl)-10-azahexacyclo[11.11.0.03,11.04,9.015,23.017,22]tetracosa-1,3(11),4,6,8,12,14,17,19,21,23-undecaene
CID 122464915
8,8-dimethyl-22-[4-(4-phenylphenyl)quinazolin-2-yl]-22-azahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-1(24),2,4,6,9,11,13,15(23),16,18,20-undecaene
CID 134510050
1-[3-[3-(9,9-dimethylfluoren-4-yl)phenyl]phenyl]-3-phenyl-9-(4-phenylquinazolin-2-yl)carbazole
CID 142568512
12,12-dimethyl-22-(4-phenylquinazolin-2-yl)-22-azahexacyclo[11.11.0.02,11.03,8.015,23.016,21]tetracosa-1(13),2(11),3,5,7,9,14,16,18,20,23-undecaene
CID 122464936

Frequently Asked Questions

What is the IUPAC name of 3-(9,9-dimethyl-5-pentacyclo[9.7.1.02,10.03,8.015,19]nonadeca-1(18),2(10),3(8),4,6,11,13,15(19),16-nonaenyl)-9-[4-(4-naphthalen-1-ylphenyl)quinazolin-2-yl]carbazole?
The IUPAC name of 3-(9,9-dimethyl-5-pentacyclo[9.7.1.02,10.03,8.015,19]nonadeca-1(18),2(10),3(8),4,6,11,13,15(19),16-nonaenyl)-9-[4-(4-naphthalen-1-ylphenyl)quinazolin-2-yl]carbazole (CID 129272589) is 3-(9,9-dimethyl-5-pentacyclo[9.7.1.02,10.03,8.015,19]nonadeca-1(18),2(10),3(8),4,6,11,13,15(19),16-nonaenyl)-9-[4-(4-naphthalen-1-ylphenyl)quinazolin-2-yl]carbazole.
What is the SMILES notation for 3-(9,9-dimethyl-5-pentacyclo[9.7.1.02,10.03,8.015,19]nonadeca-1(18),2(10),3(8),4,6,11,13,15(19),16-nonaenyl)-9-[4-(4-naphthalen-1-ylphenyl)quinazolin-2-yl]carbazole?
The canonical SMILES for 3-(9,9-dimethyl-5-pentacyclo[9.7.1.02,10.03,8.015,19]nonadeca-1(18),2(10),3(8),4,6,11,13,15(19),16-nonaenyl)-9-[4-(4-naphthalen-1-ylphenyl)quinazolin-2-yl]carbazole is CC1(C)C2=C(c3cc(-c4ccc5c(c4)c4ccccc4n5-c4nc(-c5ccc(-c6cccc7ccccc67)cc5)c5ccccc5n4)ccc31)c1cccc3cccc2c13.
What is the InChIKey of 3-(9,9-dimethyl-5-pentacyclo[9.7.1.02,10.03,8.015,19]nonadeca-1(18),2(10),3(8),4,6,11,13,15(19),16-nonaenyl)-9-[4-(4-naphthalen-1-ylphenyl)quinazolin-2-yl]carbazole?
The InChIKey is HZLNKQLJOGOGDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H37N3/c1-57(2)48-30-28-38(33-47(48)53-44-20-10-14-36-15-11-21-45(52(36)44)54(53)57)39-29-31-51-46(32-39)42-17-6-8-23-50(42)60(51)56-58-49-22-7-5-18-43(49)55(59-56)37-26-24-35(25-27-37)41-19-9-13-34-12-3-4-16-40(34)41/h3-33H,1-2H3.
What are the key properties of 3-(9,9-dimethyl-5-pentacyclo[9.7.1.02,10.03,8.015,19]nonadeca-1(18),2(10),3(8),4,6,11,13,15(19),16-nonaenyl)-9-[4-(4-naphthalen-1-ylphenyl)quinazolin-2-yl]carbazole?
3-(9,9-dimethyl-5-pentacyclo[9.7.1.02,10.03,8.015,19]nonadeca-1(18),2(10),3(8),4,6,11,13,15(19),16-nonaenyl)-9-[4-(4-naphthalen-1-ylphenyl)quinazolin-2-yl]carbazole has a molecular weight of 763.94 g/mol, XLogP of 14.60, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(9,9-dimethyl-5-pentacyclo[9.7.1.02,10.03,8.015,19]nonadeca-1(18),2(10),3(8),4,6,11,13,15(19),16-nonaenyl)-9-[4-(4-naphthalen-1-ylphenyl)quinazolin-2-yl]carbazole is sourced from PubChem (CID 129272589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).