3-chloro-9-(4-pentacyclo[14.3.1.114,18.02,7.08,13]henicosa-2(7),3,5,8,10,12-hexaenyl)carbazole

C33H28ClN — CID 156571115

IUPAC3-chloro-9-(4-pentacyclo[14.3.1.114,18.02,7.08,13]henicosa-2(7),3,5,8,10,12-hexaenyl)carbazole
SMILESClc1ccc2c(c1)c1ccccc1n2-c1ccc2c(c1)C1CC3CC(CC(C3)c3ccccc3-2)C1
InChIInChI=1S/C33H28ClN/c34-24-9-12-33-31(18-24)29-7-3-4-8-32(29)35(33)25-10-11-28-27-6-2-1-5-26(27)22-14-20-13-21(15-22)17-23(16-20)30(28)19-25/h1-12,18-23H,13-17H2
InChIKeyQRVVVAAJXZGTSM-UHFFFAOYSA-N
MW474.05 g/mol
LogP9.49
Rot. Bonds1

About 3-chloro-9-(4-pentacyclo[14.3.1.114,18.02,7.08,13]henicosa-2(7),3,5,8,10,12-hexaenyl)carbazole

3-chloro-9-(4-pentacyclo[14.3.1.114,18.02,7.08,13]henicosa-2(7),3,5,8,10,12-hexaenyl)carbazole (PubChem CID 156571115) has the molecular formula C33H28ClN and a molecular weight of 474.05 g/mol. Its IUPAC name is 3-chloro-9-(4-pentacyclo[14.3.1.114,18.02,7.08,13]henicosa-2(7),3,5,8,10,12-hexaenyl)carbazole.

Molecular Properties

Compound Name3-chloro-9-(4-pentacyclo[14.3.1.114,18.02,7.08,13]henicosa-2(7),3,5,8,10,12-hexaenyl)carbazole
PubChem CID156571115
Molecular FormulaC33H28ClN
Molecular Weight474.05 g/mol
Exact Mass473.19
IUPAC Name3-chloro-9-(4-pentacyclo[14.3.1.114,18.02,7.08,13]henicosa-2(7),3,5,8,10,12-hexaenyl)carbazole
SMILESClc1ccc2c(c1)c1ccccc1n2-c1ccc2c(c1)C1CC3CC(CC(C3)c3ccccc3-2)C1
InChIInChI=1S/C33H28ClN/c34-24-9-12-33-31(18-24)29-7-3-4-8-32(29)35(33)25-10-11-28-27-6-2-1-5-26(27)22-14-20-13-21(15-22)17-23(16-20)30(28)19-25/h1-12,18-23H,13-17H2
InChIKeyQRVVVAAJXZGTSM-UHFFFAOYSA-N
XLogP9.49
TPSA4.93 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.05
LogP ≤ 59.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

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3-carbazol-9-yl-6-(3-carbazol-9-ylcarbazol-9-yl)-9-phenylcarbazole
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Frequently Asked Questions

What is the IUPAC name of 3-chloro-9-(4-pentacyclo[14.3.1.114,18.02,7.08,13]henicosa-2(7),3,5,8,10,12-hexaenyl)carbazole?
The IUPAC name of 3-chloro-9-(4-pentacyclo[14.3.1.114,18.02,7.08,13]henicosa-2(7),3,5,8,10,12-hexaenyl)carbazole (CID 156571115) is 3-chloro-9-(4-pentacyclo[14.3.1.114,18.02,7.08,13]henicosa-2(7),3,5,8,10,12-hexaenyl)carbazole.
What is the SMILES notation for 3-chloro-9-(4-pentacyclo[14.3.1.114,18.02,7.08,13]henicosa-2(7),3,5,8,10,12-hexaenyl)carbazole?
The canonical SMILES for 3-chloro-9-(4-pentacyclo[14.3.1.114,18.02,7.08,13]henicosa-2(7),3,5,8,10,12-hexaenyl)carbazole is Clc1ccc2c(c1)c1ccccc1n2-c1ccc2c(c1)C1CC3CC(CC(C3)c3ccccc3-2)C1.
What is the InChIKey of 3-chloro-9-(4-pentacyclo[14.3.1.114,18.02,7.08,13]henicosa-2(7),3,5,8,10,12-hexaenyl)carbazole?
The InChIKey is QRVVVAAJXZGTSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H28ClN/c34-24-9-12-33-31(18-24)29-7-3-4-8-32(29)35(33)25-10-11-28-27-6-2-1-5-26(27)22-14-20-13-21(15-22)17-23(16-20)30(28)19-25/h1-12,18-23H,13-17H2.
What are the key properties of 3-chloro-9-(4-pentacyclo[14.3.1.114,18.02,7.08,13]henicosa-2(7),3,5,8,10,12-hexaenyl)carbazole?
3-chloro-9-(4-pentacyclo[14.3.1.114,18.02,7.08,13]henicosa-2(7),3,5,8,10,12-hexaenyl)carbazole has a molecular weight of 474.05 g/mol, XLogP of 9.49, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-9-(4-pentacyclo[14.3.1.114,18.02,7.08,13]henicosa-2(7),3,5,8,10,12-hexaenyl)carbazole is sourced from PubChem (CID 156571115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).