5-[2-(9-isoquinolin-6-ylcarbazol-2-yl)carbazol-9-yl]benzo[h]quinoline

C46H28N4 — CID 134387042

IUPAC5-[2-(9-isoquinolin-6-ylcarbazol-2-yl)carbazol-9-yl]benzo[h]quinoline
SMILESc1ccc2c(c1)cc(-n1c3ccccc3c3ccc(-c4ccc5c6ccccc6n(-c6ccc7cnccc7c6)c5c4)cc31)c1cccnc12
InChIInChI=1S/C46H28N4/c1-2-9-35-32(8-1)27-45(40-12-7-22-48-46(35)40)50-42-14-6-4-11-37(42)39-20-17-30(26-44(39)50)29-16-19-38-36-10-3-5-13-41(36)49(43(38)25-29)34-18-15-33-28-47-23-21-31(33)24-34/h1-28H
InChIKeyYCEFDVMCRLCABP-UHFFFAOYSA-N
MW636.76 g/mol
LogP11.80
Rot. Bonds3

About 5-[2-(9-isoquinolin-6-ylcarbazol-2-yl)carbazol-9-yl]benzo[h]quinoline

5-[2-(9-isoquinolin-6-ylcarbazol-2-yl)carbazol-9-yl]benzo[h]quinoline (PubChem CID 134387042) has the molecular formula C46H28N4 and a molecular weight of 636.76 g/mol. Its IUPAC name is 5-[2-(9-isoquinolin-6-ylcarbazol-2-yl)carbazol-9-yl]benzo[h]quinoline.

Molecular Properties

Compound Name5-[2-(9-isoquinolin-6-ylcarbazol-2-yl)carbazol-9-yl]benzo[h]quinoline
PubChem CID134387042
Molecular FormulaC46H28N4
Molecular Weight636.76 g/mol
Exact Mass636.23
IUPAC Name5-[2-(9-isoquinolin-6-ylcarbazol-2-yl)carbazol-9-yl]benzo[h]quinoline
SMILESc1ccc2c(c1)cc(-n1c3ccccc3c3ccc(-c4ccc5c6ccccc6n(-c6ccc7cnccc7c6)c5c4)cc31)c1cccnc12
InChIInChI=1S/C46H28N4/c1-2-9-35-32(8-1)27-45(40-12-7-22-48-46(35)40)50-42-14-6-4-11-37(42)39-20-17-30(26-44(39)50)29-16-19-38-36-10-3-5-13-41(36)49(43(38)25-29)34-18-15-33-28-47-23-21-31(33)24-34/h1-28H
InChIKeyYCEFDVMCRLCABP-UHFFFAOYSA-N
XLogP11.80
TPSA35.64 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500636.76
LogP ≤ 511.80
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

8-[3-(9-benzo[h]quinolin-8-ylcarbazol-3-yl)carbazol-9-yl]benzo[h]quinoline
CID 118487708
5,11-bis(benzo[h]quinolin-8-yl)indolo[3,2-b]carbazole
CID 118487867
2-(9-naphthalen-2-ylcarbazol-3-yl)-9-phenylcarbazole;9-naphthalen-2-yl-2-(9-naphthalen-2-ylcarbazol-3-yl)carbazole;2-(9-phenanthren-9-ylcarbazol-3-yl)-9-phenylcarbazole;3-(9-phenanthren-9-ylcarbazol-2-yl)-9-phenylcarbazole
CID 165003485
16-isoquinolin-6-yl-12,12-dimethyl-16-azahexacyclo[11.11.0.02,11.04,9.015,23.017,22]tetracosa-1(13),2,4,6,8,10,14,17,19,21,23-undecaene
CID 122464267
7-(9-naphthalen-2-ylcarbazol-1-yl)-9-phenylpyrido[3,4-b]indole
CID 129221374
17-[3-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]phenyl]-4,12,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),3,5,8,11(16),12,14-octaene
CID 144568656
5-(9-naphthalen-2-ylcarbazol-2-yl)-9-phenylpyrido[3,4-b]indole
CID 118587169
7-(9-naphthalen-2-ylcarbazol-4-yl)-9-phenylpyrido[3,4-b]indole
CID 118587041
3-[9-(9-naphthalen-2-ylcarbazol-3-yl)carbazol-3-yl]-9-pyrimidin-2-ylcarbazole
CID 118487701
3-[9-(3-naphthalen-2-ylnaphthalen-2-yl)carbazol-3-yl]-9-phenanthren-2-ylcarbazole
CID 146368758
3-[4-(9-naphthalen-2-ylcarbazol-2-yl)phenyl]-9-phenylcarbazole
CID 118919603
3-[4-[4-[3-(9-naphthalen-2-ylcarbazol-2-yl)phenyl]phenyl]phenyl]phenanthro[9,10-b]pyrazine
CID 129064060

Frequently Asked Questions

What is the IUPAC name of 5-[2-(9-isoquinolin-6-ylcarbazol-2-yl)carbazol-9-yl]benzo[h]quinoline?
The IUPAC name of 5-[2-(9-isoquinolin-6-ylcarbazol-2-yl)carbazol-9-yl]benzo[h]quinoline (CID 134387042) is 5-[2-(9-isoquinolin-6-ylcarbazol-2-yl)carbazol-9-yl]benzo[h]quinoline.
What is the SMILES notation for 5-[2-(9-isoquinolin-6-ylcarbazol-2-yl)carbazol-9-yl]benzo[h]quinoline?
The canonical SMILES for 5-[2-(9-isoquinolin-6-ylcarbazol-2-yl)carbazol-9-yl]benzo[h]quinoline is c1ccc2c(c1)cc(-n1c3ccccc3c3ccc(-c4ccc5c6ccccc6n(-c6ccc7cnccc7c6)c5c4)cc31)c1cccnc12.
What is the InChIKey of 5-[2-(9-isoquinolin-6-ylcarbazol-2-yl)carbazol-9-yl]benzo[h]quinoline?
The InChIKey is YCEFDVMCRLCABP-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H28N4/c1-2-9-35-32(8-1)27-45(40-12-7-22-48-46(35)40)50-42-14-6-4-11-37(42)39-20-17-30(26-44(39)50)29-16-19-38-36-10-3-5-13-41(36)49(43(38)25-29)34-18-15-33-28-47-23-21-31(33)24-34/h1-28H.
What are the key properties of 5-[2-(9-isoquinolin-6-ylcarbazol-2-yl)carbazol-9-yl]benzo[h]quinoline?
5-[2-(9-isoquinolin-6-ylcarbazol-2-yl)carbazol-9-yl]benzo[h]quinoline has a molecular weight of 636.76 g/mol, XLogP of 11.80, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(9-isoquinolin-6-ylcarbazol-2-yl)carbazol-9-yl]benzo[h]quinoline is sourced from PubChem (CID 134387042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).