3,6-dibutyl-9-[4-[4-[3-[4-(3-butylcarbazol-9-yl)phenyl]-4-pyridinyl]-3-pyridinyl]phenyl]carbazole

C58H54N4 — CID 146355722

IUPAC3,6-dibutyl-9-[4-[4-[3-[4-(3-butylcarbazol-9-yl)phenyl]-4-pyridinyl]-3-pyridinyl]phenyl]carbazole
SMILESCCCCc1ccc2c(c1)c1ccccc1n2-c1ccc(-c2cnccc2-c2ccncc2-c2ccc(-n3c4ccc(CCCC)cc4c4cc(CCCC)ccc43)cc2)cc1
InChIInChI=1S/C58H54N4/c1-4-7-12-40-17-28-56-50(35-40)49-15-10-11-16-55(49)61(56)45-24-20-43(21-25-45)53-38-59-33-31-47(53)48-32-34-60-39-54(48)44-22-26-46(27-23-44)62-57-29-18-41(13-8-5-2)36-51(57)52-37-42(14-9-6-3)19-30-58(52)62/h10-11,15-39H,4-9,12-14H2,1-3H3
InChIKeySPPSUVGAISXWML-UHFFFAOYSA-N
MW807.10 g/mol
LogP15.70
Rot. Bonds14

About 3,6-dibutyl-9-[4-[4-[3-[4-(3-butylcarbazol-9-yl)phenyl]-4-pyridinyl]-3-pyridinyl]phenyl]carbazole

3,6-dibutyl-9-[4-[4-[3-[4-(3-butylcarbazol-9-yl)phenyl]-4-pyridinyl]-3-pyridinyl]phenyl]carbazole (PubChem CID 146355722) has the molecular formula C58H54N4 and a molecular weight of 807.10 g/mol. Its IUPAC name is 3,6-dibutyl-9-[4-[4-[3-[4-(3-butylcarbazol-9-yl)phenyl]-4-pyridinyl]-3-pyridinyl]phenyl]carbazole.

Molecular Properties

Compound Name3,6-dibutyl-9-[4-[4-[3-[4-(3-butylcarbazol-9-yl)phenyl]-4-pyridinyl]-3-pyridinyl]phenyl]carbazole
PubChem CID146355722
Molecular FormulaC58H54N4
Molecular Weight807.10 g/mol
Exact Mass806.43
IUPAC Name3,6-dibutyl-9-[4-[4-[3-[4-(3-butylcarbazol-9-yl)phenyl]-4-pyridinyl]-3-pyridinyl]phenyl]carbazole
SMILESCCCCc1ccc2c(c1)c1ccccc1n2-c1ccc(-c2cnccc2-c2ccncc2-c2ccc(-n3c4ccc(CCCC)cc4c4cc(CCCC)ccc43)cc2)cc1
InChIInChI=1S/C58H54N4/c1-4-7-12-40-17-28-56-50(35-40)49-15-10-11-16-55(49)61(56)45-24-20-43(21-25-45)53-38-59-33-31-47(53)48-32-34-60-39-54(48)44-22-26-46(27-23-44)62-57-29-18-41(13-8-5-2)36-51(57)52-37-42(14-9-6-3)19-30-58(52)62/h10-11,15-39H,4-9,12-14H2,1-3H3
InChIKeySPPSUVGAISXWML-UHFFFAOYSA-N
XLogP15.70
TPSA35.64 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500807.10
LogP ≤ 515.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

9-(4-butylphenyl)-3,6-bis(9-phenylcarbazol-3-yl)carbazole
CID 163903365
3-butyl-6-(4-carbazol-9-ylphenyl)-9-[4-(10-phenylanthracen-9-yl)phenyl]carbazole
CID 59306813
9-[4-(4-butyl-2-phenylphenyl)phenyl]-14-[4-(2-phenylphenyl)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 177063318
9-[4-(4-carbazol-9-ylphenyl)phenyl]-3-(6-pentoxyhexyl)carbazole
CID 59273670
[9-[4-[4-[3-(hydroxymethyl)carbazol-9-yl]phenyl]phenyl]carbazol-3-yl]methanol
CID 58625620
3,6-dibutyl-9-[4-(3,5-diphenyl-1,2,4-triazol-4-yl)phenyl]carbazole
CID 59845057
9-[4-[4-[4-(3,6-dihexylcarbazol-9-yl)phenyl]-2,5-dihexylphenyl]phenyl]-3,6-dihexylcarbazole
CID 154973928
5-[4-[[4-[4-[(4-pyrido[4,3-b]indol-5-ylphenyl)methyl]phenyl]phenyl]methyl]phenyl]pyrido[4,3-b]indole
CID 59344150
2,10-dibutyl-7-phenyl-5-[4-phenyl-6-[3-(3-phenylphenyl)phenyl]-1,3,5-triazin-2-yl]indolo[2,3-b]carbazole;7-phenyl-5-[4-phenyl-6-[3-(3-phenylphenyl)phenyl]-1,3,5-triazin-2-yl]indolo[2,3-b]carbazole;7-phenyl-5-[4-phenyl-6-[4-(4-phenylphenyl)phenyl]-1,3,5-triazin-2-yl]indolo[2,3-b]carbazole
CID 165067145
9-[4-[[4-(4-methylphenyl)phenyl]methyl]phenyl]pyrido[3,4-b]indole
CID 143291588
CID 174005636
CID 174005636
6-[9-phenyl-6-(9-phenylcarbazol-3-yl)carbazol-3-yl]-12-azatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5,7,9(16),10(15),11,13-octaene
CID 130326339

Frequently Asked Questions

What is the IUPAC name of 3,6-dibutyl-9-[4-[4-[3-[4-(3-butylcarbazol-9-yl)phenyl]-4-pyridinyl]-3-pyridinyl]phenyl]carbazole?
The IUPAC name of 3,6-dibutyl-9-[4-[4-[3-[4-(3-butylcarbazol-9-yl)phenyl]-4-pyridinyl]-3-pyridinyl]phenyl]carbazole (CID 146355722) is 3,6-dibutyl-9-[4-[4-[3-[4-(3-butylcarbazol-9-yl)phenyl]-4-pyridinyl]-3-pyridinyl]phenyl]carbazole.
What is the SMILES notation for 3,6-dibutyl-9-[4-[4-[3-[4-(3-butylcarbazol-9-yl)phenyl]-4-pyridinyl]-3-pyridinyl]phenyl]carbazole?
The canonical SMILES for 3,6-dibutyl-9-[4-[4-[3-[4-(3-butylcarbazol-9-yl)phenyl]-4-pyridinyl]-3-pyridinyl]phenyl]carbazole is CCCCc1ccc2c(c1)c1ccccc1n2-c1ccc(-c2cnccc2-c2ccncc2-c2ccc(-n3c4ccc(CCCC)cc4c4cc(CCCC)ccc43)cc2)cc1.
What is the InChIKey of 3,6-dibutyl-9-[4-[4-[3-[4-(3-butylcarbazol-9-yl)phenyl]-4-pyridinyl]-3-pyridinyl]phenyl]carbazole?
The InChIKey is SPPSUVGAISXWML-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H54N4/c1-4-7-12-40-17-28-56-50(35-40)49-15-10-11-16-55(49)61(56)45-24-20-43(21-25-45)53-38-59-33-31-47(53)48-32-34-60-39-54(48)44-22-26-46(27-23-44)62-57-29-18-41(13-8-5-2)36-51(57)52-37-42(14-9-6-3)19-30-58(52)62/h10-11,15-39H,4-9,12-14H2,1-3H3.
What are the key properties of 3,6-dibutyl-9-[4-[4-[3-[4-(3-butylcarbazol-9-yl)phenyl]-4-pyridinyl]-3-pyridinyl]phenyl]carbazole?
3,6-dibutyl-9-[4-[4-[3-[4-(3-butylcarbazol-9-yl)phenyl]-4-pyridinyl]-3-pyridinyl]phenyl]carbazole has a molecular weight of 807.10 g/mol, XLogP of 15.70, 14 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,6-dibutyl-9-[4-[4-[3-[4-(3-butylcarbazol-9-yl)phenyl]-4-pyridinyl]-3-pyridinyl]phenyl]carbazole is sourced from PubChem (CID 146355722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).