3-(9-oxapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaen-15-yl)-9-(4-phenylquinazolin-2-yl)carbazole

C46H27N3O — CID 154595778

IUPAC3-(9-oxapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaen-15-yl)-9-(4-phenylquinazolin-2-yl)carbazole
SMILESc1ccc(-c2nc(-n3c4ccccc4c4cc(-c5cc6ccc7oc8ccccc8c7c6c6ccccc56)ccc43)nc3ccccc23)cc1
InChIInChI=1S/C46H27N3O/c1-2-12-28(13-3-1)45-34-17-6-9-19-38(34)47-46(48-45)49-39-20-10-7-15-32(39)37-26-29(22-24-40(37)49)36-27-30-23-25-42-44(35-18-8-11-21-41(35)50-42)43(30)33-16-5-4-14-31(33)36/h1-27H
InChIKeyFCIFDFCBHVNDHD-UHFFFAOYSA-N
MW637.74 g/mol
LogP12.27
Rot. Bonds3

About 3-(9-oxapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaen-15-yl)-9-(4-phenylquinazolin-2-yl)carbazole

3-(9-oxapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaen-15-yl)-9-(4-phenylquinazolin-2-yl)carbazole (PubChem CID 154595778) has the molecular formula C46H27N3O and a molecular weight of 637.74 g/mol. Its IUPAC name is 3-(9-oxapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaen-15-yl)-9-(4-phenylquinazolin-2-yl)carbazole.

Molecular Properties

Compound Name3-(9-oxapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaen-15-yl)-9-(4-phenylquinazolin-2-yl)carbazole
PubChem CID154595778
Molecular FormulaC46H27N3O
Molecular Weight637.74 g/mol
Exact Mass637.22
IUPAC Name3-(9-oxapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaen-15-yl)-9-(4-phenylquinazolin-2-yl)carbazole
SMILESc1ccc(-c2nc(-n3c4ccccc4c4cc(-c5cc6ccc7oc8ccccc8c7c6c6ccccc56)ccc43)nc3ccccc23)cc1
InChIInChI=1S/C46H27N3O/c1-2-12-28(13-3-1)45-34-17-6-9-19-38(34)47-46(48-45)49-39-20-10-7-15-32(39)37-26-29(22-24-40(37)49)36-27-30-23-25-42-44(35-18-8-11-21-41(35)50-42)43(30)33-16-5-4-14-31(33)36/h1-27H
InChIKeyFCIFDFCBHVNDHD-UHFFFAOYSA-N
XLogP12.27
TPSA43.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500637.74
LogP ≤ 512.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[8-(9-phenylcarbazol-3-yl)dibenzofuran-1-yl]-9-[4-(4-phenylphenyl)quinazolin-2-yl]carbazole
CID 138475060
3-[9-(4-naphtho[2,1-b][1]benzofuran-5-ylquinazolin-2-yl)carbazol-3-yl]-9-phenylcarbazole
CID 155485509
5-(4-naphtho[2,1-b][1]benzofuran-2-ylquinazolin-2-yl)benzo[b]carbazole
CID 139361573
2-dibenzofuran-2-yl-9-[4-[4-(4-phenylphenyl)phenyl]quinazolin-2-yl]carbazole
CID 90129211
3-carbazol-9-yl-1-(4-phenylphenyl)-[1]benzofuro[3,2-f]quinazoline
CID 147334137
3-[9-(4-dibenzofuran-2-ylquinazolin-2-yl)carbazol-3-yl]-9-phenylcarbazole
CID 130355720
10-[9-(9-phenylcarbazol-3-yl)dibenzofuran-2-yl]-7-(4-phenylquinazolin-2-yl)benzo[c]carbazole
CID 138475136
19-[9-(4-phenylquinazolin-2-yl)carbazol-3-yl]-8-oxa-1-azahexacyclo[11.9.1.114,18.02,7.09,23.022,24]tetracosa-2,4,6,9,11,13(23),14(24),15,17,19,21-undecaene
CID 135280177
2-[4-[9-(4-phenylquinazolin-2-yl)carbazol-3-yl]phenyl]-1,3-benzoxazole
CID 134237440
3-dibenzofuran-4-yl-9-(4-dibenzofuran-1-ylquinazolin-2-yl)carbazole
CID 130327449
21-dibenzofuran-3-yl-9-(4-phenylquinazolin-2-yl)-24-oxa-9-azahexacyclo[11.11.0.02,10.03,8.014,23.015,20]tetracosa-1(13),2(10),3,5,7,11,14(23),15,17,19,21-undecaene
CID 155335501
20-phenyl-24-[4-(4-phenylphenyl)quinazolin-2-yl]-3-oxa-24-azahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4,6,8,11,13,15,18(23),19,21-undecaene
CID 129292575

Frequently Asked Questions

What is the IUPAC name of 3-(9-oxapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaen-15-yl)-9-(4-phenylquinazolin-2-yl)carbazole?
The IUPAC name of 3-(9-oxapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaen-15-yl)-9-(4-phenylquinazolin-2-yl)carbazole (CID 154595778) is 3-(9-oxapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaen-15-yl)-9-(4-phenylquinazolin-2-yl)carbazole.
What is the SMILES notation for 3-(9-oxapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaen-15-yl)-9-(4-phenylquinazolin-2-yl)carbazole?
The canonical SMILES for 3-(9-oxapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaen-15-yl)-9-(4-phenylquinazolin-2-yl)carbazole is c1ccc(-c2nc(-n3c4ccccc4c4cc(-c5cc6ccc7oc8ccccc8c7c6c6ccccc56)ccc43)nc3ccccc23)cc1.
What is the InChIKey of 3-(9-oxapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaen-15-yl)-9-(4-phenylquinazolin-2-yl)carbazole?
The InChIKey is FCIFDFCBHVNDHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H27N3O/c1-2-12-28(13-3-1)45-34-17-6-9-19-38(34)47-46(48-45)49-39-20-10-7-15-32(39)37-26-29(22-24-40(37)49)36-27-30-23-25-42-44(35-18-8-11-21-41(35)50-42)43(30)33-16-5-4-14-31(33)36/h1-27H.
What are the key properties of 3-(9-oxapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaen-15-yl)-9-(4-phenylquinazolin-2-yl)carbazole?
3-(9-oxapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaen-15-yl)-9-(4-phenylquinazolin-2-yl)carbazole has a molecular weight of 637.74 g/mol, XLogP of 12.27, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(9-oxapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaen-15-yl)-9-(4-phenylquinazolin-2-yl)carbazole is sourced from PubChem (CID 154595778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).