9-(2,5-dihydro-1H-pyrrol-3-yl)-3-(9-triphenylen-2-yl-2,3,4b,7,8,8a-hexahydrocarbazol-3-yl)carbazole

C46H37N3 — CID 167154490

IUPAC9-(2,5-dihydro-1H-pyrrol-3-yl)-3-(9-triphenylen-2-yl-2,3,4b,7,8,8a-hexahydrocarbazol-3-yl)carbazole
SMILESC1=CC2C3=CC(c4ccc5c(c4)c4ccccc4n5C4=CCNC4)CC=C3N(c3ccc4c5ccccc5c5ccccc5c4c3)C2CC1
InChIInChI=1S/C46H37N3/c1-2-11-35-33(9-1)34-10-3-4-12-36(34)40-27-31(19-20-37(35)40)48-43-15-7-5-13-38(43)41-25-29(17-21-45(41)48)30-18-22-46-42(26-30)39-14-6-8-16-44(39)49(46)32-23-24-47-28-32/h1-6,8-14,16,18-23,25-27,29,38,43,47H,7,15,17,24,28H2
InChIKeyLXBFBCWIWKXUQO-UHFFFAOYSA-N
MW631.82 g/mol
LogP10.85
Rot. Bonds3

About 9-(2,5-dihydro-1H-pyrrol-3-yl)-3-(9-triphenylen-2-yl-2,3,4b,7,8,8a-hexahydrocarbazol-3-yl)carbazole

9-(2,5-dihydro-1H-pyrrol-3-yl)-3-(9-triphenylen-2-yl-2,3,4b,7,8,8a-hexahydrocarbazol-3-yl)carbazole (PubChem CID 167154490) has the molecular formula C46H37N3 and a molecular weight of 631.82 g/mol. Its IUPAC name is 9-(2,5-dihydro-1H-pyrrol-3-yl)-3-(9-triphenylen-2-yl-2,3,4b,7,8,8a-hexahydrocarbazol-3-yl)carbazole.

Molecular Properties

Compound Name9-(2,5-dihydro-1H-pyrrol-3-yl)-3-(9-triphenylen-2-yl-2,3,4b,7,8,8a-hexahydrocarbazol-3-yl)carbazole
PubChem CID167154490
Molecular FormulaC46H37N3
Molecular Weight631.82 g/mol
Exact Mass631.30
IUPAC Name9-(2,5-dihydro-1H-pyrrol-3-yl)-3-(9-triphenylen-2-yl-2,3,4b,7,8,8a-hexahydrocarbazol-3-yl)carbazole
SMILESC1=CC2C3=CC(c4ccc5c(c4)c4ccccc4n5C4=CCNC4)CC=C3N(c3ccc4c5ccccc5c5ccccc5c4c3)C2CC1
InChIInChI=1S/C46H37N3/c1-2-11-35-33(9-1)34-10-3-4-12-36(34)40-27-31(19-20-37(35)40)48-43-15-7-5-13-38(43)41-25-29(17-21-45(41)48)30-18-22-46-42(26-30)39-14-6-8-16-44(39)49(46)32-23-24-47-28-32/h1-6,8-14,16,18-23,25-27,29,38,43,47H,7,15,17,24,28H2
InChIKeyLXBFBCWIWKXUQO-UHFFFAOYSA-N
XLogP10.85
TPSA20.20 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500631.82
LogP ≤ 510.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-(5-bromo-9-phenyl-2,3,4b,8a-tetrahydrocarbazol-3-yl)-9-phenylcarbazole
CID 144830981
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CID 163741253
3-[4-[2-(9-cyclohexa-1,3-dien-1-ylcarbazol-3-yl)-2,3-dihydrocarbazol-9-yl]phenyl]-9-phenylcarbazole
CID 144573357
3-cyclohexa-2,4-dien-1-yl-9-phenylcarbazole
CID 129238287
3-carbazol-9-yl-9-[3-(3-phenylcyclohexa-2,4-dien-1-yl)phenyl]carbazole
CID 130217889
5,7-di(triphenylen-2-yl)indolo[2,3-b]carbazole
CID 166009487
2-carbazol-9-yl-9-(9-triphenylen-2-ylcarbazol-3-yl)carbazole
CID 121274428
9-[6,10-di(carbazol-9-yl)triphenylen-2-yl]carbazole
CID 122548627
3-propan-2-yl-9-(9-triphenylen-2-ylcarbazol-3-yl)carbazole
CID 166922874
9-phenyl-3-[4-[9-(4-phenylcyclohexa-2,4-dien-1-yl)-2,3,4b,8a-tetrahydrocarbazol-3-yl]phenyl]carbazole
CID 126590305
5,11-di(triphenylen-2-yl)indolo[3,2-b]carbazole
CID 166009559
7-phenyl-5-[9-(3-phenylcyclohexa-1,5-dien-1-yl)carbazol-3-yl]indolo[2,3-b]carbazole
CID 145327096

Frequently Asked Questions

What is the IUPAC name of 9-(2,5-dihydro-1H-pyrrol-3-yl)-3-(9-triphenylen-2-yl-2,3,4b,7,8,8a-hexahydrocarbazol-3-yl)carbazole?
The IUPAC name of 9-(2,5-dihydro-1H-pyrrol-3-yl)-3-(9-triphenylen-2-yl-2,3,4b,7,8,8a-hexahydrocarbazol-3-yl)carbazole (CID 167154490) is 9-(2,5-dihydro-1H-pyrrol-3-yl)-3-(9-triphenylen-2-yl-2,3,4b,7,8,8a-hexahydrocarbazol-3-yl)carbazole.
What is the SMILES notation for 9-(2,5-dihydro-1H-pyrrol-3-yl)-3-(9-triphenylen-2-yl-2,3,4b,7,8,8a-hexahydrocarbazol-3-yl)carbazole?
The canonical SMILES for 9-(2,5-dihydro-1H-pyrrol-3-yl)-3-(9-triphenylen-2-yl-2,3,4b,7,8,8a-hexahydrocarbazol-3-yl)carbazole is C1=CC2C3=CC(c4ccc5c(c4)c4ccccc4n5C4=CCNC4)CC=C3N(c3ccc4c5ccccc5c5ccccc5c4c3)C2CC1.
What is the InChIKey of 9-(2,5-dihydro-1H-pyrrol-3-yl)-3-(9-triphenylen-2-yl-2,3,4b,7,8,8a-hexahydrocarbazol-3-yl)carbazole?
The InChIKey is LXBFBCWIWKXUQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H37N3/c1-2-11-35-33(9-1)34-10-3-4-12-36(34)40-27-31(19-20-37(35)40)48-43-15-7-5-13-38(43)41-25-29(17-21-45(41)48)30-18-22-46-42(26-30)39-14-6-8-16-44(39)49(46)32-23-24-47-28-32/h1-6,8-14,16,18-23,25-27,29,38,43,47H,7,15,17,24,28H2.
What are the key properties of 9-(2,5-dihydro-1H-pyrrol-3-yl)-3-(9-triphenylen-2-yl-2,3,4b,7,8,8a-hexahydrocarbazol-3-yl)carbazole?
9-(2,5-dihydro-1H-pyrrol-3-yl)-3-(9-triphenylen-2-yl-2,3,4b,7,8,8a-hexahydrocarbazol-3-yl)carbazole has a molecular weight of 631.82 g/mol, XLogP of 10.85, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(2,5-dihydro-1H-pyrrol-3-yl)-3-(9-triphenylen-2-yl-2,3,4b,7,8,8a-hexahydrocarbazol-3-yl)carbazole is sourced from PubChem (CID 167154490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).