7-(4a,9a-dihydrocarbazol-9-yl)-5-[4-(2,4-diphenyl-1,2,3,4-tetrahydro-1,3,5-triazin-6-yl)naphthalen-1-yl]-11,11a-dihydrobenzo[b]carbazole

C53H41N5 — CID 139569628

IUPAC7-(4a,9a-dihydrocarbazol-9-yl)-5-[4-(2,4-diphenyl-1,2,3,4-tetrahydro-1,3,5-triazin-6-yl)naphthalen-1-yl]-11,11a-dihydrobenzo[b]carbazole
SMILESC1=CC2c3ccccc3N(c3cccc4c3C=C3C(C4)c4ccccc4N3c3ccc(C4=NC(c5ccccc5)NC(c5ccccc5)N4)c4ccccc34)C2C=C1
InChIInChI=1S/C53H41N5/c1-3-16-34(17-4-1)51-54-52(35-18-5-2-6-19-35)56-53(55-51)42-30-31-49(38-22-8-7-21-37(38)42)58-47-28-14-11-25-41(47)44-32-36-20-15-29-48(43(36)33-50(44)58)57-45-26-12-9-23-39(45)40-24-10-13-27-46(40)57/h1-31,33,39,44-45,51-52,54H,32H2,(H,55,56)
InChIKeyADNBCTSBXPTNEI-UHFFFAOYSA-N
MW747.95 g/mol
LogP11.74
Rot. Bonds5

About 7-(4a,9a-dihydrocarbazol-9-yl)-5-[4-(2,4-diphenyl-1,2,3,4-tetrahydro-1,3,5-triazin-6-yl)naphthalen-1-yl]-11,11a-dihydrobenzo[b]carbazole

7-(4a,9a-dihydrocarbazol-9-yl)-5-[4-(2,4-diphenyl-1,2,3,4-tetrahydro-1,3,5-triazin-6-yl)naphthalen-1-yl]-11,11a-dihydrobenzo[b]carbazole (PubChem CID 139569628) has the molecular formula C53H41N5 and a molecular weight of 747.95 g/mol. Its IUPAC name is 7-(4a,9a-dihydrocarbazol-9-yl)-5-[4-(2,4-diphenyl-1,2,3,4-tetrahydro-1,3,5-triazin-6-yl)naphthalen-1-yl]-11,11a-dihydrobenzo[b]carbazole.

Molecular Properties

Compound Name7-(4a,9a-dihydrocarbazol-9-yl)-5-[4-(2,4-diphenyl-1,2,3,4-tetrahydro-1,3,5-triazin-6-yl)naphthalen-1-yl]-11,11a-dihydrobenzo[b]carbazole
PubChem CID139569628
Molecular FormulaC53H41N5
Molecular Weight747.95 g/mol
Exact Mass747.34
IUPAC Name7-(4a,9a-dihydrocarbazol-9-yl)-5-[4-(2,4-diphenyl-1,2,3,4-tetrahydro-1,3,5-triazin-6-yl)naphthalen-1-yl]-11,11a-dihydrobenzo[b]carbazole
SMILESC1=CC2c3ccccc3N(c3cccc4c3C=C3C(C4)c4ccccc4N3c3ccc(C4=NC(c5ccccc5)NC(c5ccccc5)N4)c4ccccc34)C2C=C1
InChIInChI=1S/C53H41N5/c1-3-16-34(17-4-1)51-54-52(35-18-5-2-6-19-35)56-53(55-51)42-30-31-49(38-22-8-7-21-37(38)42)58-47-28-14-11-25-41(47)44-32-36-20-15-29-48(43(36)33-50(44)58)57-45-26-12-9-23-39(45)40-24-10-13-27-46(40)57/h1-31,33,39,44-45,51-52,54H,32H2,(H,55,56)
InChIKeyADNBCTSBXPTNEI-UHFFFAOYSA-N
XLogP11.74
TPSA42.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500747.95
LogP ≤ 511.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

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12-[2-(2,4-diphenyl-1,2,3,4-tetrahydro-1,3,5-triazin-6-yl)phenyl]-[1]benzothiolo[2,3-a]carbazole
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9-[4-[4-[3-(4a,9a-dihydrocarbazol-9-yl)phenyl]-2-[4-[5-phenyl-2-(9-tricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,8,11,13-heptaenyl)phenyl]phenyl]-4,5-dihydropyrimidin-6-yl]-2-phenylphenyl]carbazole
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CID 166962602
11-(4a,9a-dihydrocarbazol-9-yl)-5-[4-(4-cyclohex-2-en-1-yl-2-phenyl-1,2,3,4-tetrahydro-1,3,5-triazin-1-ium-6-yl)naphthalen-1-yl]-3,4-dihydrobenzo[b]carbazole
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5-[4-(6-cyclohexa-2,4-dien-1-yl-4-phenyl-1,2,3,4-tetrahydro-1,3,5-triazin-2-yl)phenyl]-4a,12c-dihydro-[1]benzofuro[3,2-c]carbazole
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12-[7-(4,6-diphenyl-1,2,3,4-tetrahydro-1,3,5-triazin-2-yl)naphtho[1,2-b][1]benzofuran-10-yl]-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),3,5,7,9,14,16,18,20-nonaene
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Frequently Asked Questions

What is the IUPAC name of 7-(4a,9a-dihydrocarbazol-9-yl)-5-[4-(2,4-diphenyl-1,2,3,4-tetrahydro-1,3,5-triazin-6-yl)naphthalen-1-yl]-11,11a-dihydrobenzo[b]carbazole?
The IUPAC name of 7-(4a,9a-dihydrocarbazol-9-yl)-5-[4-(2,4-diphenyl-1,2,3,4-tetrahydro-1,3,5-triazin-6-yl)naphthalen-1-yl]-11,11a-dihydrobenzo[b]carbazole (CID 139569628) is 7-(4a,9a-dihydrocarbazol-9-yl)-5-[4-(2,4-diphenyl-1,2,3,4-tetrahydro-1,3,5-triazin-6-yl)naphthalen-1-yl]-11,11a-dihydrobenzo[b]carbazole.
What is the SMILES notation for 7-(4a,9a-dihydrocarbazol-9-yl)-5-[4-(2,4-diphenyl-1,2,3,4-tetrahydro-1,3,5-triazin-6-yl)naphthalen-1-yl]-11,11a-dihydrobenzo[b]carbazole?
The canonical SMILES for 7-(4a,9a-dihydrocarbazol-9-yl)-5-[4-(2,4-diphenyl-1,2,3,4-tetrahydro-1,3,5-triazin-6-yl)naphthalen-1-yl]-11,11a-dihydrobenzo[b]carbazole is C1=CC2c3ccccc3N(c3cccc4c3C=C3C(C4)c4ccccc4N3c3ccc(C4=NC(c5ccccc5)NC(c5ccccc5)N4)c4ccccc34)C2C=C1.
What is the InChIKey of 7-(4a,9a-dihydrocarbazol-9-yl)-5-[4-(2,4-diphenyl-1,2,3,4-tetrahydro-1,3,5-triazin-6-yl)naphthalen-1-yl]-11,11a-dihydrobenzo[b]carbazole?
The InChIKey is ADNBCTSBXPTNEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H41N5/c1-3-16-34(17-4-1)51-54-52(35-18-5-2-6-19-35)56-53(55-51)42-30-31-49(38-22-8-7-21-37(38)42)58-47-28-14-11-25-41(47)44-32-36-20-15-29-48(43(36)33-50(44)58)57-45-26-12-9-23-39(45)40-24-10-13-27-46(40)57/h1-31,33,39,44-45,51-52,54H,32H2,(H,55,56).
What are the key properties of 7-(4a,9a-dihydrocarbazol-9-yl)-5-[4-(2,4-diphenyl-1,2,3,4-tetrahydro-1,3,5-triazin-6-yl)naphthalen-1-yl]-11,11a-dihydrobenzo[b]carbazole?
7-(4a,9a-dihydrocarbazol-9-yl)-5-[4-(2,4-diphenyl-1,2,3,4-tetrahydro-1,3,5-triazin-6-yl)naphthalen-1-yl]-11,11a-dihydrobenzo[b]carbazole has a molecular weight of 747.95 g/mol, XLogP of 11.74, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(4a,9a-dihydrocarbazol-9-yl)-5-[4-(2,4-diphenyl-1,2,3,4-tetrahydro-1,3,5-triazin-6-yl)naphthalen-1-yl]-11,11a-dihydrobenzo[b]carbazole is sourced from PubChem (CID 139569628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).