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

C44H27NO — CID 170041075

IUPAC10-[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
SMILESc1ccc(-n2c3c(-c4ccc(-c5ccc6c7c(cccc57)-c5ccccc5O6)cc4)cccc3c3ccc4ccccc4c32)cc1
InChIInChI=1S/C44H27NO/c1-2-11-31(12-3-1)45-43-34(15-8-18-38(43)39-25-24-28-10-4-5-13-33(28)44(39)45)30-22-20-29(21-23-30)32-26-27-41-42-36(32)16-9-17-37(42)35-14-6-7-19-40(35)46-41/h1-27H
InChIKeySIHYCUUCPOXYKT-UHFFFAOYSA-N
MW585.71 g/mol
LogP12.20
Rot. Bonds3

About 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

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 (PubChem CID 170041075) has the molecular formula C44H27NO and a molecular weight of 585.71 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name10-[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
PubChem CID170041075
Molecular FormulaC44H27NO
Molecular Weight585.71 g/mol
Exact Mass585.21
IUPAC Name10-[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
SMILESc1ccc(-n2c3c(-c4ccc(-c5ccc6c7c(cccc57)-c5ccccc5O6)cc4)cccc3c3ccc4ccccc4c32)cc1
InChIInChI=1S/C44H27NO/c1-2-11-31(12-3-1)45-43-34(15-8-18-38(43)39-25-24-28-10-4-5-13-33(28)44(39)45)30-22-20-29(21-23-30)32-26-27-41-42-36(32)16-9-17-37(42)35-14-6-7-19-40(35)46-41/h1-27H
InChIKeySIHYCUUCPOXYKT-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 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 with MolForge

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Related Compounds

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
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
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
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
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
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
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]-7-phenylbenzo[c]carbazole
CID 170044731
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
12-(7-pyren-1-ylnaphthalen-1-yl)-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaene
CID 171044941
12-(8-pyren-1-ylnaphthalen-2-yl)-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaene
CID 171046271
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
11-[12-(4,6-diphenyl-1,3,5-triazin-2-yl)-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9(17),10,12,14-octaen-4-yl]benzo[a]carbazole
CID 170183112

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is c1ccc(-n2c3c(-c4ccc(-c5ccc6c7c(cccc57)-c5ccccc5O6)cc4)cccc3c3ccc4ccccc4c32)cc1.
What is the InChIKey of 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?
The InChIKey is SIHYCUUCPOXYKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H27NO/c1-2-11-31(12-3-1)45-43-34(15-8-18-38(43)39-25-24-28-10-4-5-13-33(28)44(39)45)30-22-20-29(21-23-30)32-26-27-41-42-36(32)16-9-17-37(42)35-14-6-7-19-40(35)46-41/h1-27H.
What are the key properties of 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?
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 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 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 is sourced from PubChem (CID 170041075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).