12-[3-(4-phenanthren-9-ylquinazolin-2-yl)phenyl]-12-azapentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),2,4,6,8,10,14,16,18,20-decaene

C48H29N3 — CID 139362039

IUPAC12-[3-(4-phenanthren-9-ylquinazolin-2-yl)phenyl]-12-azapentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),2,4,6,8,10,14,16,18,20-decaene
SMILESc1cc(-c2nc(-c3cc4ccccc4c4ccccc34)c3ccccc3n2)cc(-n2c3cc4ccccc4cc3c3ccc4ccccc4c32)c1
InChIInChI=1S/C48H29N3/c1-2-14-32-29-45-42(27-31(32)13-1)40-25-24-30-12-3-6-19-37(30)47(40)51(45)35-17-11-16-34(26-35)48-49-44-23-10-9-22-41(44)46(50-48)43-28-33-15-4-5-18-36(33)38-20-7-8-21-39(38)43/h1-29H
InChIKeyLLXVCOACKACKSB-UHFFFAOYSA-N
MW647.78 g/mol
LogP12.67
Rot. Bonds3

About 12-[3-(4-phenanthren-9-ylquinazolin-2-yl)phenyl]-12-azapentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),2,4,6,8,10,14,16,18,20-decaene

12-[3-(4-phenanthren-9-ylquinazolin-2-yl)phenyl]-12-azapentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),2,4,6,8,10,14,16,18,20-decaene (PubChem CID 139362039) has the molecular formula C48H29N3 and a molecular weight of 647.78 g/mol. Its IUPAC name is 12-[3-(4-phenanthren-9-ylquinazolin-2-yl)phenyl]-12-azapentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),2,4,6,8,10,14,16,18,20-decaene.

Molecular Properties

Compound Name12-[3-(4-phenanthren-9-ylquinazolin-2-yl)phenyl]-12-azapentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),2,4,6,8,10,14,16,18,20-decaene
PubChem CID139362039
Molecular FormulaC48H29N3
Molecular Weight647.78 g/mol
Exact Mass647.24
IUPAC Name12-[3-(4-phenanthren-9-ylquinazolin-2-yl)phenyl]-12-azapentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),2,4,6,8,10,14,16,18,20-decaene
SMILESc1cc(-c2nc(-c3cc4ccccc4c4ccccc34)c3ccccc3n2)cc(-n2c3cc4ccccc4cc3c3ccc4ccccc4c32)c1
InChIInChI=1S/C48H29N3/c1-2-14-32-29-45-42(27-31(32)13-1)40-25-24-30-12-3-6-19-37(30)47(40)51(45)35-17-11-16-34(26-35)48-49-44-23-10-9-22-41(44)46(50-48)43-28-33-15-4-5-18-36(33)38-20-7-8-21-39(38)43/h1-29H
InChIKeyLLXVCOACKACKSB-UHFFFAOYSA-N
XLogP12.67
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500647.78
LogP ≤ 512.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-[3-(4-phenanthren-9-ylquinazolin-2-yl)phenyl]benzo[b]carbazole
CID 139362117
2-benzo[a]carbazol-11-yl-5-[3-(4-phenylquinazolin-2-yl)phenyl]benzo[b]carbazole
CID 146375421
5-[3-(4-phenanthren-2-ylquinazolin-2-yl)phenyl]benzo[b]carbazole
CID 139362132
2-benzo[b]carbazol-5-yl-5-[3-(4-naphthalen-1-ylquinazolin-2-yl)phenyl]benzo[b]carbazole
CID 146375622
7-phenyl-11-[3-(4-phenylquinazolin-2-yl)phenyl]benzo[a]carbazole
CID 166849308
8-benzo[a]carbazol-11-yl-5-[3-[4-(9,9-dimethylfluoren-2-yl)quinazolin-2-yl]phenyl]benzo[b]carbazole
CID 146375702
12-[3-(4-naphtho[2,1-b][1]benzofuran-6-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]-12-azapentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),2,4,6,8,10,14,16,18,20-decaene
CID 166915694
10-benzo[a]carbazol-11-yl-5-[3-(4-dibenzofuran-4-ylquinazolin-2-yl)naphthalen-1-yl]benzo[b]carbazole;10-benzo[a]carbazol-11-yl-5-[3-(4-phenanthren-9-ylquinazolin-2-yl)naphthalen-1-yl]benzo[b]carbazole;10-benzo[a]carbazol-11-yl-5-[3-(4-phenanthren-2-ylquinazolin-2-yl)phenyl]benzo[b]carbazole
CID 158342873
28-phenyl-23-[22-phenyl-12-[4-(4-phenylquinazolin-2-yl)phenyl]-12,22-diazahexacyclo[11.11.0.02,11.04,9.015,23.016,21]tetracosa-1(13),2(11),3,5,7,9,14,16,18,20,23-undecaen-6-yl]-14-[4-(4-phenylquinazolin-2-yl)phenyl]-14,28-diazaheptacyclo[15.11.0.03,15.04,13.06,11.018,27.021,26]octacosa-1,3(15),4,6,8,10,12,16,18(27),19,21(26),22,24-tridecaene
CID 138533201
12-[11-(4-phenanthren-9-yl-6-phenyl-1,3,5-triazin-2-yl)naphtho[2,1-b][1]benzofuran-2-yl]-12-azapentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),2,4,6,8,10,14,16,18,20-decaene
CID 163737803
1-benzo[a]carbazol-11-yl-5-[3-(2-naphthalen-1-ylquinazolin-4-yl)phenyl]benzo[b]carbazole
CID 146375727
14-(4-phenylphenyl)-9-[3-(4-phenylquinazolin-2-yl)phenyl]-9,14-diazahexacyclo[11.11.0.02,10.03,8.015,24.016,21]tetracosa-1(13),2(10),3,5,7,11,15(24),16,18,20,22-undecaene
CID 135165955

Frequently Asked Questions

What is the IUPAC name of 12-[3-(4-phenanthren-9-ylquinazolin-2-yl)phenyl]-12-azapentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),2,4,6,8,10,14,16,18,20-decaene?
The IUPAC name of 12-[3-(4-phenanthren-9-ylquinazolin-2-yl)phenyl]-12-azapentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),2,4,6,8,10,14,16,18,20-decaene (CID 139362039) is 12-[3-(4-phenanthren-9-ylquinazolin-2-yl)phenyl]-12-azapentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),2,4,6,8,10,14,16,18,20-decaene.
What is the SMILES notation for 12-[3-(4-phenanthren-9-ylquinazolin-2-yl)phenyl]-12-azapentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),2,4,6,8,10,14,16,18,20-decaene?
The canonical SMILES for 12-[3-(4-phenanthren-9-ylquinazolin-2-yl)phenyl]-12-azapentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),2,4,6,8,10,14,16,18,20-decaene is c1cc(-c2nc(-c3cc4ccccc4c4ccccc34)c3ccccc3n2)cc(-n2c3cc4ccccc4cc3c3ccc4ccccc4c32)c1.
What is the InChIKey of 12-[3-(4-phenanthren-9-ylquinazolin-2-yl)phenyl]-12-azapentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),2,4,6,8,10,14,16,18,20-decaene?
The InChIKey is LLXVCOACKACKSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H29N3/c1-2-14-32-29-45-42(27-31(32)13-1)40-25-24-30-12-3-6-19-37(30)47(40)51(45)35-17-11-16-34(26-35)48-49-44-23-10-9-22-41(44)46(50-48)43-28-33-15-4-5-18-36(33)38-20-7-8-21-39(38)43/h1-29H.
What are the key properties of 12-[3-(4-phenanthren-9-ylquinazolin-2-yl)phenyl]-12-azapentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),2,4,6,8,10,14,16,18,20-decaene?
12-[3-(4-phenanthren-9-ylquinazolin-2-yl)phenyl]-12-azapentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),2,4,6,8,10,14,16,18,20-decaene has a molecular weight of 647.78 g/mol, XLogP of 12.67, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 12-[3-(4-phenanthren-9-ylquinazolin-2-yl)phenyl]-12-azapentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),2,4,6,8,10,14,16,18,20-decaene is sourced from PubChem (CID 139362039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).