9-hexyl-3-N,6-N-dinaphthalen-2-yl-3-N,6-N-diphenylcarbazole-3,6-diamine

C50H43N3 — CID 142740904

IUPAC9-hexyl-3-N,6-N-dinaphthalen-2-yl-3-N,6-N-diphenylcarbazole-3,6-diamine
SMILESCCCCCCn1c2ccc(N(c3ccccc3)c3ccc4ccccc4c3)cc2c2cc(N(c3ccccc3)c3ccc4ccccc4c3)ccc21
InChIInChI=1S/C50H43N3/c1-2-3-4-15-32-51-49-30-28-45(52(41-20-7-5-8-21-41)43-26-24-37-16-11-13-18-39(37)33-43)35-47(49)48-36-46(29-31-50(48)51)53(42-22-9-6-10-23-42)44-27-25-38-17-12-14-19-40(38)34-44/h5-14,16-31,33-36H,2-4,15,32H2,1H3
InChIKeyJJDXCXQMSADGLD-UHFFFAOYSA-N
MW685.92 g/mol
LogP14.62
Rot. Bonds11

About 9-hexyl-3-N,6-N-dinaphthalen-2-yl-3-N,6-N-diphenylcarbazole-3,6-diamine

9-hexyl-3-N,6-N-dinaphthalen-2-yl-3-N,6-N-diphenylcarbazole-3,6-diamine (PubChem CID 142740904) has the molecular formula C50H43N3 and a molecular weight of 685.92 g/mol. Its IUPAC name is 9-hexyl-3-N,6-N-dinaphthalen-2-yl-3-N,6-N-diphenylcarbazole-3,6-diamine.

Molecular Properties

Compound Name9-hexyl-3-N,6-N-dinaphthalen-2-yl-3-N,6-N-diphenylcarbazole-3,6-diamine
PubChem CID142740904
Molecular FormulaC50H43N3
Molecular Weight685.92 g/mol
Exact Mass685.35
IUPAC Name9-hexyl-3-N,6-N-dinaphthalen-2-yl-3-N,6-N-diphenylcarbazole-3,6-diamine
SMILESCCCCCCn1c2ccc(N(c3ccccc3)c3ccc4ccccc4c3)cc2c2cc(N(c3ccccc3)c3ccc4ccccc4c3)ccc21
InChIInChI=1S/C50H43N3/c1-2-3-4-15-32-51-49-30-28-45(52(41-20-7-5-8-21-41)43-26-24-37-16-11-13-18-39(37)33-43)35-47(49)48-36-46(29-31-50(48)51)53(42-22-9-6-10-23-42)44-27-25-38-17-12-14-19-40(38)34-44/h5-14,16-31,33-36H,2-4,15,32H2,1H3
InChIKeyJJDXCXQMSADGLD-UHFFFAOYSA-N
XLogP14.62
TPSA11.41 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500685.92
LogP ≤ 514.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-methylnaphthalene;3-methyl-9-octylcarbazole
CID 167681483
22-hexyl-22-azahexacyclo[12.11.0.03,12.05,10.015,23.016,21]pentacosa-1,3,5,7,9,11,13,15(23),16,18,20,24-dodecaene
CID 135031023
9-hexyl-6-[4-(N-phenylanilino)phenyl]carbazole-3-carbaldehyde
CID 156767863
4-[9-dodecyl-6,8-bis[4-(N-phenylanilino)phenyl]carbazol-3-yl]-N,N-diphenylaniline
CID 102495876
benzene;9-octylcarbazole
CID 175067369
5-[9-hexyl-6-[4-(N-phenylanilino)phenyl]carbazol-3-yl]thiophene-2-carbaldehyde
CID 102491581
N,N-bis(4-methoxyphenyl)-4-[9,18,27-trihexyl-14,23-bis[4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]-9,18,27-triazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1(20),2(10),3(8),4,6,11(19),12(17),13,15,21(26),22,24-dodecaen-5-yl]aniline
CID 131970444
benzene;N-octyl-N-phenylnaphthalen-2-amine
CID 174859594
32-hexyl-9,14,19,24-tetramethyl-32-azaoctacyclo[25.3.1.12,6.13,30.17,11.112,16.117,21.122,26]heptatriaconta-1(30),2,4,6(37),7(36),8,10,12(35),13,15,17,19,21(34),22,24,26(33),27(31),28-octadecaene
CID 51040792
9-hexadecylcarbazole
CID 4166588
9-docosylcarbazole
CID 10528568
1-N-naphthalen-2-yl-3-N-[3-(N-naphthalen-2-ylanilino)phenyl]-1-N-phenyl-3-N-(9-phenylcarbazol-3-yl)benzene-1,3-diamine
CID 177275896

Frequently Asked Questions

What is the IUPAC name of 9-hexyl-3-N,6-N-dinaphthalen-2-yl-3-N,6-N-diphenylcarbazole-3,6-diamine?
The IUPAC name of 9-hexyl-3-N,6-N-dinaphthalen-2-yl-3-N,6-N-diphenylcarbazole-3,6-diamine (CID 142740904) is 9-hexyl-3-N,6-N-dinaphthalen-2-yl-3-N,6-N-diphenylcarbazole-3,6-diamine.
What is the SMILES notation for 9-hexyl-3-N,6-N-dinaphthalen-2-yl-3-N,6-N-diphenylcarbazole-3,6-diamine?
The canonical SMILES for 9-hexyl-3-N,6-N-dinaphthalen-2-yl-3-N,6-N-diphenylcarbazole-3,6-diamine is CCCCCCn1c2ccc(N(c3ccccc3)c3ccc4ccccc4c3)cc2c2cc(N(c3ccccc3)c3ccc4ccccc4c3)ccc21.
What is the InChIKey of 9-hexyl-3-N,6-N-dinaphthalen-2-yl-3-N,6-N-diphenylcarbazole-3,6-diamine?
The InChIKey is JJDXCXQMSADGLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H43N3/c1-2-3-4-15-32-51-49-30-28-45(52(41-20-7-5-8-21-41)43-26-24-37-16-11-13-18-39(37)33-43)35-47(49)48-36-46(29-31-50(48)51)53(42-22-9-6-10-23-42)44-27-25-38-17-12-14-19-40(38)34-44/h5-14,16-31,33-36H,2-4,15,32H2,1H3.
What are the key properties of 9-hexyl-3-N,6-N-dinaphthalen-2-yl-3-N,6-N-diphenylcarbazole-3,6-diamine?
9-hexyl-3-N,6-N-dinaphthalen-2-yl-3-N,6-N-diphenylcarbazole-3,6-diamine has a molecular weight of 685.92 g/mol, XLogP of 14.62, 11 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 9-hexyl-3-N,6-N-dinaphthalen-2-yl-3-N,6-N-diphenylcarbazole-3,6-diamine is sourced from PubChem (CID 142740904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).