9-[2-(8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaen-12-yl)phenyl]-11-phenylbenzo[a]carbazole

C44H27NO — CID 170039763

IUPAC9-[2-(8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaen-12-yl)phenyl]-11-phenylbenzo[a]carbazole
SMILESc1ccc(-n2c3cc(-c4ccccc4-c4ccc5c6c(cccc46)-c4ccccc4O5)ccc3c3ccc4ccccc4c32)cc1
InChIInChI=1S/C44H27NO/c1-2-12-30(13-3-1)45-40-27-29(22-23-35(40)39-24-21-28-11-4-5-15-32(28)44(39)45)31-14-6-7-16-33(31)34-25-26-42-43-37(34)18-10-19-38(43)36-17-8-9-20-41(36)46-42/h1-27H
InChIKeyBMJKYBALPJZVQI-UHFFFAOYSA-N
MW585.71 g/mol
LogP12.20
Rot. Bonds3

About 9-[2-(8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaen-12-yl)phenyl]-11-phenylbenzo[a]carbazole

9-[2-(8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaen-12-yl)phenyl]-11-phenylbenzo[a]carbazole (PubChem CID 170039763) has the molecular formula C44H27NO and a molecular weight of 585.71 g/mol. Its IUPAC name is 9-[2-(8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaen-12-yl)phenyl]-11-phenylbenzo[a]carbazole.

Molecular Properties

Compound Name9-[2-(8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaen-12-yl)phenyl]-11-phenylbenzo[a]carbazole
PubChem CID170039763
Molecular FormulaC44H27NO
Molecular Weight585.71 g/mol
Exact Mass585.21
IUPAC Name9-[2-(8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaen-12-yl)phenyl]-11-phenylbenzo[a]carbazole
SMILESc1ccc(-n2c3cc(-c4ccccc4-c4ccc5c6c(cccc46)-c4ccccc4O5)ccc3c3ccc4ccccc4c32)cc1
InChIInChI=1S/C44H27NO/c1-2-12-30(13-3-1)45-40-27-29(22-23-35(40)39-24-21-28-11-4-5-15-32(28)44(39)45)31-14-6-7-16-33(31)34-25-26-42-43-37(34)18-10-19-38(43)36-17-8-9-20-41(36)46-42/h1-27H
InChIKeyBMJKYBALPJZVQI-UHFFFAOYSA-N
XLogP12.20
TPSA14.16 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500585.71
LogP ≤ 512.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 9-[2-(8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaen-12-yl)phenyl]-11-phenylbenzo[a]carbazole with MolForge

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Related Compounds

9-[3-(8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaen-12-yl)phenyl]-11-phenylbenzo[a]carbazole
CID 170040268
3-[2-(8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaen-12-yl)phenyl]-11-phenylbenzo[a]carbazole
CID 170039841
8-[4-(8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaen-12-yl)phenyl]-11-phenylbenzo[a]carbazole
CID 177127924
10-[4-(8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaen-12-yl)phenyl]-11-phenylbenzo[a]carbazole
CID 170041075
12-[4-[2-(8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaen-4-yl)phenyl]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 170043148
3-[4-(8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaen-12-yl)phenyl]-5-phenylbenzo[b]carbazole
CID 170041254
9-[9-[4-(2-fluoranthen-3-ylphenyl)phenyl]carbazol-2-yl]-11-phenylbenzo[a]carbazole
CID 130304406
11-[3-[2-(8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaen-4-yl)phenyl]phenyl]benzo[a]carbazole
CID 170039445
7-(8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaen-4-yl)-11-phenylbenzo[a]carbazole
CID 170037386
10-(8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaen-12-yl)-7-phenylbenzo[c]carbazole
CID 170041969
6-(8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaen-12-yl)-11-phenylbenzo[a]carbazole
CID 177126978
9-[2-(8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaen-4-yl)phenyl]-7-phenylbenzo[c]carbazole
CID 170043038

Frequently Asked Questions

What is the IUPAC name of 9-[2-(8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaen-12-yl)phenyl]-11-phenylbenzo[a]carbazole?
The IUPAC name of 9-[2-(8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaen-12-yl)phenyl]-11-phenylbenzo[a]carbazole (CID 170039763) is 9-[2-(8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaen-12-yl)phenyl]-11-phenylbenzo[a]carbazole.
What is the SMILES notation for 9-[2-(8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaen-12-yl)phenyl]-11-phenylbenzo[a]carbazole?
The canonical SMILES for 9-[2-(8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaen-12-yl)phenyl]-11-phenylbenzo[a]carbazole is c1ccc(-n2c3cc(-c4ccccc4-c4ccc5c6c(cccc46)-c4ccccc4O5)ccc3c3ccc4ccccc4c32)cc1.
What is the InChIKey of 9-[2-(8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaen-12-yl)phenyl]-11-phenylbenzo[a]carbazole?
The InChIKey is BMJKYBALPJZVQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H27NO/c1-2-12-30(13-3-1)45-40-27-29(22-23-35(40)39-24-21-28-11-4-5-15-32(28)44(39)45)31-14-6-7-16-33(31)34-25-26-42-43-37(34)18-10-19-38(43)36-17-8-9-20-41(36)46-42/h1-27H.
What are the key properties of 9-[2-(8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaen-12-yl)phenyl]-11-phenylbenzo[a]carbazole?
9-[2-(8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaen-12-yl)phenyl]-11-phenylbenzo[a]carbazole has a molecular weight of 585.71 g/mol, XLogP of 12.20, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[2-(8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaen-12-yl)phenyl]-11-phenylbenzo[a]carbazole is sourced from PubChem (CID 170039763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).