6-[3,5-bis(9-butylcarbazol-3-yl)phenyl]-9-butylcarbazole-3-carbaldehyde

C55H51N3O — CID 102211807

IUPAC6-[3,5-bis(9-butylcarbazol-3-yl)phenyl]-9-butylcarbazole-3-carbaldehyde
SMILESCCCCn1c2ccccc2c2cc(-c3cc(-c4ccc5c(c4)c4ccccc4n5CCCC)cc(-c4ccc5c(c4)c4cc(C=O)ccc4n5CCCC)c3)ccc21
InChIInChI=1S/C55H51N3O/c1-4-7-26-56-50-16-12-10-14-44(50)47-33-38(19-23-53(47)56)41-30-42(39-20-24-54-48(34-39)45-15-11-13-17-51(45)57(54)27-8-5-2)32-43(31-41)40-21-25-55-49(35-40)46-29-37(36-59)18-22-52(46)58(55)28-9-6-3/h10-25,29-36H,4-9,26-28H2,1-3H3
InChIKeyKJHBCYFASLUQPN-UHFFFAOYSA-N
MW770.03 g/mol
LogP15.22
Rot. Bonds13

About 6-[3,5-bis(9-butylcarbazol-3-yl)phenyl]-9-butylcarbazole-3-carbaldehyde

6-[3,5-bis(9-butylcarbazol-3-yl)phenyl]-9-butylcarbazole-3-carbaldehyde (PubChem CID 102211807) has the molecular formula C55H51N3O and a molecular weight of 770.03 g/mol. Its IUPAC name is 6-[3,5-bis(9-butylcarbazol-3-yl)phenyl]-9-butylcarbazole-3-carbaldehyde.

Molecular Properties

Compound Name6-[3,5-bis(9-butylcarbazol-3-yl)phenyl]-9-butylcarbazole-3-carbaldehyde
PubChem CID102211807
Molecular FormulaC55H51N3O
Molecular Weight770.03 g/mol
Exact Mass769.40
IUPAC Name6-[3,5-bis(9-butylcarbazol-3-yl)phenyl]-9-butylcarbazole-3-carbaldehyde
SMILESCCCCn1c2ccccc2c2cc(-c3cc(-c4ccc5c(c4)c4ccccc4n5CCCC)cc(-c4ccc5c(c4)c4cc(C=O)ccc4n5CCCC)c3)ccc21
InChIInChI=1S/C55H51N3O/c1-4-7-26-56-50-16-12-10-14-44(50)47-33-38(19-23-53(47)56)41-30-42(39-20-24-54-48(34-39)45-15-11-13-17-51(45)57(54)27-8-5-2)32-43(31-41)40-21-25-55-49(35-40)46-29-37(36-59)18-22-52(46)58(55)28-9-6-3/h10-25,29-36H,4-9,26-28H2,1-3H3
InChIKeyKJHBCYFASLUQPN-UHFFFAOYSA-N
XLogP15.22
TPSA31.86 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500770.03
LogP ≤ 515.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

9-ethyl-9H-carbazole-3-carbaldehyde
CID 82055
EG-018
CID 118796466
9-Methyl-9H-carbazole-3-carbaldehyde
CID 610666
3,6-Diacetyl-9-ethylcarbazole
CID 622083
EG-2201
CID 118796499
9-acetyl-6-[2-[(2R)-1-methylpyrrolidin-2-yl]ethyl]-1,2-dihydrocyclopenta[c]carbazol-3-one
CID 44519134
(9-pentyl-9H-carbazol-3-yl)(piperidin-1-yl)methanone
CID 46871949
(4-methylpiperazin-1-yl)(9-pentyl-9H-carbazol-3-yl)methanone
CID 56650679
N,N-diethyl-9-pentyl-9H-carbazole-3-carboxamide
CID 56650683
N-(1-adamantyl)-9-pentyl-9H-carbazole-3-carboxamide
CID 56651017
(9-(3-(dimethylamino)propyl)-9H-carbazol-3-yl)(piperidin-1-yl)methanone
CID 56651353
[9-(3-Methoxypropyl)carbazol-3-yl]-piperidin-1-ylmethanone
CID 56651354

Frequently Asked Questions

What is the IUPAC name of 6-[3,5-bis(9-butylcarbazol-3-yl)phenyl]-9-butylcarbazole-3-carbaldehyde?
The IUPAC name of 6-[3,5-bis(9-butylcarbazol-3-yl)phenyl]-9-butylcarbazole-3-carbaldehyde (CID 102211807) is 6-[3,5-bis(9-butylcarbazol-3-yl)phenyl]-9-butylcarbazole-3-carbaldehyde.
What is the SMILES notation for 6-[3,5-bis(9-butylcarbazol-3-yl)phenyl]-9-butylcarbazole-3-carbaldehyde?
The canonical SMILES for 6-[3,5-bis(9-butylcarbazol-3-yl)phenyl]-9-butylcarbazole-3-carbaldehyde is CCCCn1c2ccccc2c2cc(-c3cc(-c4ccc5c(c4)c4ccccc4n5CCCC)cc(-c4ccc5c(c4)c4cc(C=O)ccc4n5CCCC)c3)ccc21.
What is the InChIKey of 6-[3,5-bis(9-butylcarbazol-3-yl)phenyl]-9-butylcarbazole-3-carbaldehyde?
The InChIKey is KJHBCYFASLUQPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H51N3O/c1-4-7-26-56-50-16-12-10-14-44(50)47-33-38(19-23-53(47)56)41-30-42(39-20-24-54-48(34-39)45-15-11-13-17-51(45)57(54)27-8-5-2)32-43(31-41)40-21-25-55-49(35-40)46-29-37(36-59)18-22-52(46)58(55)28-9-6-3/h10-25,29-36H,4-9,26-28H2,1-3H3.
What are the key properties of 6-[3,5-bis(9-butylcarbazol-3-yl)phenyl]-9-butylcarbazole-3-carbaldehyde?
6-[3,5-bis(9-butylcarbazol-3-yl)phenyl]-9-butylcarbazole-3-carbaldehyde has a molecular weight of 770.03 g/mol, XLogP of 15.22, 13 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3,5-bis(9-butylcarbazol-3-yl)phenyl]-9-butylcarbazole-3-carbaldehyde is sourced from PubChem (CID 102211807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).