1-(4a,11b-dihydrobenzo[a]carbazol-11-yl)-5-[3-(2-triphenylen-2-ylquinazolin-4-yl)phenyl]benzo[b]carbazole

C64H40N4 — CID 146374908

IUPAC1-(4a,11b-dihydrobenzo[a]carbazol-11-yl)-5-[3-(2-triphenylen-2-ylquinazolin-4-yl)phenyl]benzo[b]carbazole
SMILESC1=CC2C=Cc3c(n(-c4cccc5c4c4cc6ccccc6cc4n5-c4cccc(-c5nc(-c6ccc7c8ccccc8c8ccccc8c7c6)nc6ccccc56)c4)c4ccccc34)C2C=C1
InChIInChI=1S/C64H40N4/c1-2-17-41-38-60-55(36-40(41)16-1)61-58(29-14-30-59(61)68-57-28-12-10-25-51(57)52-34-31-39-15-3-4-20-45(39)63(52)68)67(60)44-19-13-18-42(35-44)62-53-26-9-11-27-56(53)65-64(66-62)43-32-33-50-48-23-6-5-21-46(48)47-22-7-8-24-49(47)54(50)37-43/h1-39,45H
InChIKeyGUTXJWHNNIQEAM-UHFFFAOYSA-N
MW865.05 g/mol
LogP16.47
Rot. Bonds4

About 1-(4a,11b-dihydrobenzo[a]carbazol-11-yl)-5-[3-(2-triphenylen-2-ylquinazolin-4-yl)phenyl]benzo[b]carbazole

1-(4a,11b-dihydrobenzo[a]carbazol-11-yl)-5-[3-(2-triphenylen-2-ylquinazolin-4-yl)phenyl]benzo[b]carbazole (PubChem CID 146374908) has the molecular formula C64H40N4 and a molecular weight of 865.05 g/mol. Its IUPAC name is 1-(4a,11b-dihydrobenzo[a]carbazol-11-yl)-5-[3-(2-triphenylen-2-ylquinazolin-4-yl)phenyl]benzo[b]carbazole.

Molecular Properties

Compound Name1-(4a,11b-dihydrobenzo[a]carbazol-11-yl)-5-[3-(2-triphenylen-2-ylquinazolin-4-yl)phenyl]benzo[b]carbazole
PubChem CID146374908
Molecular FormulaC64H40N4
Molecular Weight865.05 g/mol
Exact Mass864.33
IUPAC Name1-(4a,11b-dihydrobenzo[a]carbazol-11-yl)-5-[3-(2-triphenylen-2-ylquinazolin-4-yl)phenyl]benzo[b]carbazole
SMILESC1=CC2C=Cc3c(n(-c4cccc5c4c4cc6ccccc6cc4n5-c4cccc(-c5nc(-c6ccc7c8ccccc8c8ccccc8c7c6)nc6ccccc56)c4)c4ccccc34)C2C=C1
InChIInChI=1S/C64H40N4/c1-2-17-41-38-60-55(36-40(41)16-1)61-58(29-14-30-59(61)68-57-28-12-10-25-51(57)52-34-31-39-15-3-4-20-45(39)63(52)68)67(60)44-19-13-18-42(35-44)62-53-26-9-11-27-56(53)65-64(66-62)43-32-33-50-48-23-6-5-21-46(48)47-22-7-8-24-49(47)54(50)37-43/h1-39,45H
InChIKeyGUTXJWHNNIQEAM-UHFFFAOYSA-N
XLogP16.47
TPSA35.64 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms68
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500865.05
LogP ≤ 516.47
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

1-benzo[b]carbazol-5-yl-5-[4-(4-triphenylen-2-ylquinazolin-2-yl)phenyl]benzo[b]carbazole
CID 146375454
1-benzo[a]carbazol-11-yl-5-[3-(2-naphthalen-1-ylquinazolin-4-yl)phenyl]benzo[b]carbazole
CID 146375727
5-[3-(4-phenanthren-2-ylquinazolin-2-yl)phenyl]benzo[b]carbazole
CID 139362132
1-carbazol-9-yl-5-[4-(4-naphthalen-2-ylquinazolin-2-yl)naphthalen-1-yl]benzo[b]carbazole;1-carbazol-9-yl-5-[4-[4-(4-phenylphenyl)quinazolin-2-yl]phenyl]benzo[b]carbazole;1-carbazol-9-yl-5-[4-(4-phenylquinazolin-2-yl)phenyl]benzo[b]carbazole
CID 159738156
3-(9-phenylcarbazol-3-yl)-9-[3-[4-[3-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]phenyl]quinazolin-2-yl]phenyl]carbazole
CID 121444205
9-phenyl-3-(9-phenylcarbazol-3-yl)-6-[9-[3-[2-[3-[3-[9-phenyl-6-(9-phenylcarbazol-3-yl)carbazol-3-yl]carbazol-9-yl]phenyl]quinazolin-4-yl]phenyl]carbazol-3-yl]carbazole
CID 122677106
5-[3-(4-phenanthren-9-ylquinazolin-2-yl)phenyl]benzo[b]carbazole
CID 139362117
3-(9-phenylcarbazol-2-yl)-9-[3-(4-phenylquinazolin-2-yl)phenyl]carbazole
CID 90129276
1-carbazol-9-yl-5-[4-(4-phenylphenyl)quinazolin-2-yl]benzo[b]carbazole
CID 155114247
9-(4-naphthalen-2-ylquinazolin-2-yl)-14-[3-(4-phenylquinazolin-2-yl)phenyl]-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene
CID 134509632
1-benzo[c]carbazol-7-yl-5-[4-(4-naphthalen-2-ylquinazolin-2-yl)naphthalen-1-yl]benzo[b]carbazole
CID 146375469
2-benzo[a]carbazol-11-yl-5-[3-(4-phenylquinazolin-2-yl)phenyl]benzo[b]carbazole
CID 146375421

Frequently Asked Questions

What is the IUPAC name of 1-(4a,11b-dihydrobenzo[a]carbazol-11-yl)-5-[3-(2-triphenylen-2-ylquinazolin-4-yl)phenyl]benzo[b]carbazole?
The IUPAC name of 1-(4a,11b-dihydrobenzo[a]carbazol-11-yl)-5-[3-(2-triphenylen-2-ylquinazolin-4-yl)phenyl]benzo[b]carbazole (CID 146374908) is 1-(4a,11b-dihydrobenzo[a]carbazol-11-yl)-5-[3-(2-triphenylen-2-ylquinazolin-4-yl)phenyl]benzo[b]carbazole.
What is the SMILES notation for 1-(4a,11b-dihydrobenzo[a]carbazol-11-yl)-5-[3-(2-triphenylen-2-ylquinazolin-4-yl)phenyl]benzo[b]carbazole?
The canonical SMILES for 1-(4a,11b-dihydrobenzo[a]carbazol-11-yl)-5-[3-(2-triphenylen-2-ylquinazolin-4-yl)phenyl]benzo[b]carbazole is C1=CC2C=Cc3c(n(-c4cccc5c4c4cc6ccccc6cc4n5-c4cccc(-c5nc(-c6ccc7c8ccccc8c8ccccc8c7c6)nc6ccccc56)c4)c4ccccc34)C2C=C1.
What is the InChIKey of 1-(4a,11b-dihydrobenzo[a]carbazol-11-yl)-5-[3-(2-triphenylen-2-ylquinazolin-4-yl)phenyl]benzo[b]carbazole?
The InChIKey is GUTXJWHNNIQEAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C64H40N4/c1-2-17-41-38-60-55(36-40(41)16-1)61-58(29-14-30-59(61)68-57-28-12-10-25-51(57)52-34-31-39-15-3-4-20-45(39)63(52)68)67(60)44-19-13-18-42(35-44)62-53-26-9-11-27-56(53)65-64(66-62)43-32-33-50-48-23-6-5-21-46(48)47-22-7-8-24-49(47)54(50)37-43/h1-39,45H.
What are the key properties of 1-(4a,11b-dihydrobenzo[a]carbazol-11-yl)-5-[3-(2-triphenylen-2-ylquinazolin-4-yl)phenyl]benzo[b]carbazole?
1-(4a,11b-dihydrobenzo[a]carbazol-11-yl)-5-[3-(2-triphenylen-2-ylquinazolin-4-yl)phenyl]benzo[b]carbazole has a molecular weight of 865.05 g/mol, XLogP of 16.47, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4a,11b-dihydrobenzo[a]carbazol-11-yl)-5-[3-(2-triphenylen-2-ylquinazolin-4-yl)phenyl]benzo[b]carbazole is sourced from PubChem (CID 146374908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).