2-[3-[9-(19-oxapentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1,3,5(18),6,8,10,12(17),13,15-nonaen-3-yl)carbazol-3-yl]phenyl]-4-phenyl-3,4-dihydrobenzo[h]quinazoline

C54H33N3O — CID 167167261

IUPAC2-[3-[9-(19-oxapentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1,3,5(18),6,8,10,12(17),13,15-nonaen-3-yl)carbazol-3-yl]phenyl]-4-phenyl-3,4-dihydrobenzo[h]quinazoline
SMILESc1ccc(C2NC(c3cccc(-c4ccc5c(c4)c4ccccc4n5-c4cc5oc6cccc7c8ccccc8c(c4)c5c67)c3)=Nc3c2ccc2ccccc32)cc1
InChIInChI=1S/C54H33N3O/c1-2-13-33(14-3-1)52-43-26-24-32-12-4-5-17-38(32)53(43)56-54(55-52)36-16-10-15-34(28-36)35-25-27-47-44(29-35)41-20-8-9-22-46(41)57(47)37-30-45-40-19-7-6-18-39(40)42-21-11-23-48-50(42)51(45)49(31-37)58-48/h1-31,52H,(H,55,56)
InChIKeySYOXQWYLKOBNQV-UHFFFAOYSA-N
MW739.88 g/mol
LogP14.02
Rot. Bonds4

About 2-[3-[9-(19-oxapentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1,3,5(18),6,8,10,12(17),13,15-nonaen-3-yl)carbazol-3-yl]phenyl]-4-phenyl-3,4-dihydrobenzo[h]quinazoline

2-[3-[9-(19-oxapentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1,3,5(18),6,8,10,12(17),13,15-nonaen-3-yl)carbazol-3-yl]phenyl]-4-phenyl-3,4-dihydrobenzo[h]quinazoline (PubChem CID 167167261) has the molecular formula C54H33N3O and a molecular weight of 739.88 g/mol. Its IUPAC name is 2-[3-[9-(19-oxapentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1,3,5(18),6,8,10,12(17),13,15-nonaen-3-yl)carbazol-3-yl]phenyl]-4-phenyl-3,4-dihydrobenzo[h]quinazoline.

Molecular Properties

Compound Name2-[3-[9-(19-oxapentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1,3,5(18),6,8,10,12(17),13,15-nonaen-3-yl)carbazol-3-yl]phenyl]-4-phenyl-3,4-dihydrobenzo[h]quinazoline
PubChem CID167167261
Molecular FormulaC54H33N3O
Molecular Weight739.88 g/mol
Exact Mass739.26
IUPAC Name2-[3-[9-(19-oxapentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1,3,5(18),6,8,10,12(17),13,15-nonaen-3-yl)carbazol-3-yl]phenyl]-4-phenyl-3,4-dihydrobenzo[h]quinazoline
SMILESc1ccc(C2NC(c3cccc(-c4ccc5c(c4)c4ccccc4n5-c4cc5oc6cccc7c8ccccc8c(c4)c5c67)c3)=Nc3c2ccc2ccccc32)cc1
InChIInChI=1S/C54H33N3O/c1-2-13-33(14-3-1)52-43-26-24-32-12-4-5-17-38(32)53(43)56-54(55-52)36-16-10-15-34(28-36)35-25-27-47-44(29-35)41-20-8-9-22-46(41)57(47)37-30-45-40-19-7-6-18-39(40)42-21-11-23-48-50(42)51(45)49(31-37)58-48/h1-31,52H,(H,55,56)
InChIKeySYOXQWYLKOBNQV-UHFFFAOYSA-N
XLogP14.02
TPSA42.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500739.88
LogP ≤ 514.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-[3-[9-(19-oxapentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1,3,5(18),6,8,10,12(17),13,15-nonaen-3-yl)carbazol-3-yl]phenyl]-4-phenyl-3,4-dihydrobenzo[h]quinazoline with MolForge

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Related Compounds

3-[9-(19-oxapentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1,3,5(18),6,8,10,12(17),13,15-nonaen-3-yl)carbazol-3-yl]-9-(3-phenylphenyl)carbazole
CID 169060870
2-[9-(19-oxapentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1,3,5(18),6,8,10,12(17),13,15-nonaen-3-yl)carbazol-3-yl]-4-(3-phenylphenyl)-[1]benzofuro[3,2-d]pyrimidine
CID 164569482
7-[3-[3-(19-oxapentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1,3,5,7,9,11,13,15,17-nonaen-8-yl)phenyl]phenyl]-2,4-diphenyl-3,4-dihydro-[1]benzofuro[3,2-d]pyrimidine
CID 164569344
4-[4-[2,7-di(carbazol-9-yl)carbazol-9-yl]phenyl]-2-(9,9-dimethylfluoren-3-yl)-3,4-dihydrobenzo[h]quinazoline
CID 144780414
3-[9-[3-(2,4-diphenyl-1,2-dihydro-1,3,5-triazin-6-yl)phenyl]dibenzofuran-2-yl]-9-phenyl-6-(9-phenylcarbazol-3-yl)carbazole
CID 162698987
5-[1-[4-(9-phenylcarbazol-3-yl)-2-(3-phenylphenyl)-1,2-dihydro-1,3,5-triazin-6-yl]dibenzofuran-3-yl]benzo[b]carbazole
CID 167043225
2-[7-(12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-12-yl)dibenzofuran-3-yl]-4-phenyl-3,4-dihydro-[1]benzothiolo[3,2-d]pyrimidine
CID 146491085
3-[8-[9-(2,6-diphenyl-1,2-dihydro-1,3,5-triazin-4-yl)carbazol-3-yl]dibenzofuran-1-yl]-9-phenyl-6-(9-phenylcarbazol-3-yl)carbazole
CID 155077354
2-(8-benzo[c]carbazol-7-yldibenzofuran-3-yl)-4-phenyl-3,4-dihydro-[1]benzothiolo[3,2-d]pyrimidine
CID 146491243
9-dibenzofuran-1-yl-12-[4-[4-(3-phenylphenyl)-3,4-dihydroquinazolin-2-yl]phenyl]-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 136955330
3-(9-phenylcarbazol-3-yl)-9-(8-phenyl-19-oxapentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1(18),2,4,6(11),7,9,12(17),13,15-nonaen-4-yl)carbazole
CID 169060676
3-[4-(4-heptacyclo[12.10.2.26,9.02,7.08,13.018,26.021,25]octacosa-1(24),2(7),3,5,8,10,12,14,16,18(26),19,21(25),22,27-tetradecaenyl)-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]-9-phenylcarbazole
CID 167412223

Frequently Asked Questions

What is the IUPAC name of 2-[3-[9-(19-oxapentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1,3,5(18),6,8,10,12(17),13,15-nonaen-3-yl)carbazol-3-yl]phenyl]-4-phenyl-3,4-dihydrobenzo[h]quinazoline?
The IUPAC name of 2-[3-[9-(19-oxapentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1,3,5(18),6,8,10,12(17),13,15-nonaen-3-yl)carbazol-3-yl]phenyl]-4-phenyl-3,4-dihydrobenzo[h]quinazoline (CID 167167261) is 2-[3-[9-(19-oxapentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1,3,5(18),6,8,10,12(17),13,15-nonaen-3-yl)carbazol-3-yl]phenyl]-4-phenyl-3,4-dihydrobenzo[h]quinazoline.
What is the SMILES notation for 2-[3-[9-(19-oxapentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1,3,5(18),6,8,10,12(17),13,15-nonaen-3-yl)carbazol-3-yl]phenyl]-4-phenyl-3,4-dihydrobenzo[h]quinazoline?
The canonical SMILES for 2-[3-[9-(19-oxapentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1,3,5(18),6,8,10,12(17),13,15-nonaen-3-yl)carbazol-3-yl]phenyl]-4-phenyl-3,4-dihydrobenzo[h]quinazoline is c1ccc(C2NC(c3cccc(-c4ccc5c(c4)c4ccccc4n5-c4cc5oc6cccc7c8ccccc8c(c4)c5c67)c3)=Nc3c2ccc2ccccc32)cc1.
What is the InChIKey of 2-[3-[9-(19-oxapentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1,3,5(18),6,8,10,12(17),13,15-nonaen-3-yl)carbazol-3-yl]phenyl]-4-phenyl-3,4-dihydrobenzo[h]quinazoline?
The InChIKey is SYOXQWYLKOBNQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H33N3O/c1-2-13-33(14-3-1)52-43-26-24-32-12-4-5-17-38(32)53(43)56-54(55-52)36-16-10-15-34(28-36)35-25-27-47-44(29-35)41-20-8-9-22-46(41)57(47)37-30-45-40-19-7-6-18-39(40)42-21-11-23-48-50(42)51(45)49(31-37)58-48/h1-31,52H,(H,55,56).
What are the key properties of 2-[3-[9-(19-oxapentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1,3,5(18),6,8,10,12(17),13,15-nonaen-3-yl)carbazol-3-yl]phenyl]-4-phenyl-3,4-dihydrobenzo[h]quinazoline?
2-[3-[9-(19-oxapentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1,3,5(18),6,8,10,12(17),13,15-nonaen-3-yl)carbazol-3-yl]phenyl]-4-phenyl-3,4-dihydrobenzo[h]quinazoline has a molecular weight of 739.88 g/mol, XLogP of 14.02, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[9-(19-oxapentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1,3,5(18),6,8,10,12(17),13,15-nonaen-3-yl)carbazol-3-yl]phenyl]-4-phenyl-3,4-dihydrobenzo[h]quinazoline is sourced from PubChem (CID 167167261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).