3,6-dibromo-9-butyl-7-[(Z)-2-[3,6-dibromo-9-butyl-7-[(Z)-2-(3,6-dibromo-9-butyl-7-formylcarbazol-2-yl)ethenyl]carbazol-2-yl]ethenyl]carbazole-2-carbaldehyde

C54H45Br6N3O2 — CID 122393791

IUPAC3,6-dibromo-9-butyl-7-[(Z)-2-[3,6-dibromo-9-butyl-7-[(Z)-2-(3,6-dibromo-9-butyl-7-formylcarbazol-2-yl)ethenyl]carbazol-2-yl]ethenyl]carbazole-2-carbaldehyde
SMILESCCCCn1c2cc(C=O)c(Br)cc2c2cc(Br)c(/C=C\c3cc4c(cc3Br)c3cc(Br)c(/C=C\c5cc6c(cc5Br)c5cc(Br)c(C=O)cc5n6CCCC)cc3n4CCCC)cc21
InChIInChI=1S/C54H45Br6N3O2/c1-4-7-14-61-49-17-31(10-12-33-19-51-39(25-45(33)57)41-27-47(59)35(29-64)21-53(41)62(51)15-8-5-2)43(55)23-37(49)38-24-44(56)32(18-50(38)61)11-13-34-20-52-40(26-46(34)58)42-28-48(60)36(30-65)22-54(42)63(52)16-9-6-3/h10-13,17-30H,4-9,14-16H2,1-3H3/b12-10-,13-11-
InChIKeyAMTIOIAAQLDYLY-MIMPSMLTSA-N
MW1247.40 g/mol
LogP18.95
Rot. Bonds15

About 3,6-dibromo-9-butyl-7-[(Z)-2-[3,6-dibromo-9-butyl-7-[(Z)-2-(3,6-dibromo-9-butyl-7-formylcarbazol-2-yl)ethenyl]carbazol-2-yl]ethenyl]carbazole-2-carbaldehyde

3,6-dibromo-9-butyl-7-[(Z)-2-[3,6-dibromo-9-butyl-7-[(Z)-2-(3,6-dibromo-9-butyl-7-formylcarbazol-2-yl)ethenyl]carbazol-2-yl]ethenyl]carbazole-2-carbaldehyde (PubChem CID 122393791) has the molecular formula C54H45Br6N3O2 and a molecular weight of 1247.40 g/mol. Its IUPAC name is 3,6-dibromo-9-butyl-7-[(Z)-2-[3,6-dibromo-9-butyl-7-[(Z)-2-(3,6-dibromo-9-butyl-7-formylcarbazol-2-yl)ethenyl]carbazol-2-yl]ethenyl]carbazole-2-carbaldehyde.

Molecular Properties

Compound Name3,6-dibromo-9-butyl-7-[(Z)-2-[3,6-dibromo-9-butyl-7-[(Z)-2-(3,6-dibromo-9-butyl-7-formylcarbazol-2-yl)ethenyl]carbazol-2-yl]ethenyl]carbazole-2-carbaldehyde
PubChem CID122393791
Molecular FormulaC54H45Br6N3O2
Molecular Weight1247.40 g/mol
Exact Mass1240.86
IUPAC Name3,6-dibromo-9-butyl-7-[(Z)-2-[3,6-dibromo-9-butyl-7-[(Z)-2-(3,6-dibromo-9-butyl-7-formylcarbazol-2-yl)ethenyl]carbazol-2-yl]ethenyl]carbazole-2-carbaldehyde
SMILESCCCCn1c2cc(C=O)c(Br)cc2c2cc(Br)c(/C=C\c3cc4c(cc3Br)c3cc(Br)c(/C=C\c5cc6c(cc5Br)c5cc(Br)c(C=O)cc5n6CCCC)cc3n4CCCC)cc21
InChIInChI=1S/C54H45Br6N3O2/c1-4-7-14-61-49-17-31(10-12-33-19-51-39(25-45(33)57)41-27-47(59)35(29-64)21-53(41)62(51)15-8-5-2)43(55)23-37(49)38-24-44(56)32(18-50(38)61)11-13-34-20-52-40(26-46(34)58)42-28-48(60)36(30-65)22-54(42)63(52)16-9-6-3/h10-13,17-30H,4-9,14-16H2,1-3H3/b12-10-,13-11-
InChIKeyAMTIOIAAQLDYLY-MIMPSMLTSA-N
XLogP18.95
TPSA48.93 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms65
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001247.40
LogP ≤ 518.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3,6-Dibromo-9-butylcarbazole-2,7-dicarbaldehyde
CID 122393793
2,8-Dibromo-5,11-di-[4-(isoindole-1,3-dione-2-yl)butyl]indolo[3,2-b]carbazole
CID 129868284
6,11,19,24,32,37-Hexabromo-2,15,28-tributyl-2,15,28-triazadecacyclo[34.3.1.13,7.110,14.116,20.123,27.129,33.04,39.013,17.026,30]pentatetraconta-1(39),3,5,7(45),8,10(44),11,13,16,18,20(43),21,23(42),24,26,29,31,33(41),34,36(40),37-henicosaene
CID 134947059
4-[(E)-2-(9-butylcarbazol-3-yl)ethenyl]benzaldehyde
CID 139177508
4-(9-Butylcarbazol-3-yl)benzaldehyde
CID 139177510
2-Bromo-6,7,8,9-tetrakis(4-methylphenyl)pyrido[1,2-a]indole-10-carbaldehyde
CID 162408982
(3R)-3-(3,6-dibromocarbazol-9-yl)pentanal
CID 168333515
42,44,47,50-Tetrabutyl-42,44,47,50-tetrazatridecacyclo[35.3.1.12,6.13,40.17,11.110,13.112,16.117,21.120,23.122,26.127,31.130,33.132,36]dopentaconta-1(40),2,4,6(52),7(51),8,10,12,14,16(49),17(48),18,20,22,24,26(46),27(45),28,30,32,34,36(43),37(41),38-tetracosaene-5,18,25,38-tetracarbaldehyde
CID 168334654
4-[9-Butyl-6-(4-formylphenyl)carbazol-3-yl]benzaldehyde
CID 168340274
4-[14,23-Bis(4-formylphenyl)-9,18,27-trihexyl-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]benzaldehyde
CID 57980865
[7-(3-Carbazol-9-ylbenzoyl)-9-methylcarbazol-2-yl]-(3-carbazol-9-ylphenyl)methanone
CID 71148020
4-[3-(3,6-Dibromocarbazol-9-yl)prop-1-ynyl]benzaldehyde
CID 86079444

Frequently Asked Questions

What is the IUPAC name of 3,6-dibromo-9-butyl-7-[(Z)-2-[3,6-dibromo-9-butyl-7-[(Z)-2-(3,6-dibromo-9-butyl-7-formylcarbazol-2-yl)ethenyl]carbazol-2-yl]ethenyl]carbazole-2-carbaldehyde?
The IUPAC name of 3,6-dibromo-9-butyl-7-[(Z)-2-[3,6-dibromo-9-butyl-7-[(Z)-2-(3,6-dibromo-9-butyl-7-formylcarbazol-2-yl)ethenyl]carbazol-2-yl]ethenyl]carbazole-2-carbaldehyde (CID 122393791) is 3,6-dibromo-9-butyl-7-[(Z)-2-[3,6-dibromo-9-butyl-7-[(Z)-2-(3,6-dibromo-9-butyl-7-formylcarbazol-2-yl)ethenyl]carbazol-2-yl]ethenyl]carbazole-2-carbaldehyde.
What is the SMILES notation for 3,6-dibromo-9-butyl-7-[(Z)-2-[3,6-dibromo-9-butyl-7-[(Z)-2-(3,6-dibromo-9-butyl-7-formylcarbazol-2-yl)ethenyl]carbazol-2-yl]ethenyl]carbazole-2-carbaldehyde?
The canonical SMILES for 3,6-dibromo-9-butyl-7-[(Z)-2-[3,6-dibromo-9-butyl-7-[(Z)-2-(3,6-dibromo-9-butyl-7-formylcarbazol-2-yl)ethenyl]carbazol-2-yl]ethenyl]carbazole-2-carbaldehyde is CCCCn1c2cc(C=O)c(Br)cc2c2cc(Br)c(/C=C\c3cc4c(cc3Br)c3cc(Br)c(/C=C\c5cc6c(cc5Br)c5cc(Br)c(C=O)cc5n6CCCC)cc3n4CCCC)cc21.
What is the InChIKey of 3,6-dibromo-9-butyl-7-[(Z)-2-[3,6-dibromo-9-butyl-7-[(Z)-2-(3,6-dibromo-9-butyl-7-formylcarbazol-2-yl)ethenyl]carbazol-2-yl]ethenyl]carbazole-2-carbaldehyde?
The InChIKey is AMTIOIAAQLDYLY-MIMPSMLTSA-N. The full InChI is InChI=1S/C54H45Br6N3O2/c1-4-7-14-61-49-17-31(10-12-33-19-51-39(25-45(33)57)41-27-47(59)35(29-64)21-53(41)62(51)15-8-5-2)43(55)23-37(49)38-24-44(56)32(18-50(38)61)11-13-34-20-52-40(26-46(34)58)42-28-48(60)36(30-65)22-54(42)63(52)16-9-6-3/h10-13,17-30H,4-9,14-16H2,1-3H3/b12-10-,13-11-.
What are the key properties of 3,6-dibromo-9-butyl-7-[(Z)-2-[3,6-dibromo-9-butyl-7-[(Z)-2-(3,6-dibromo-9-butyl-7-formylcarbazol-2-yl)ethenyl]carbazol-2-yl]ethenyl]carbazole-2-carbaldehyde?
3,6-dibromo-9-butyl-7-[(Z)-2-[3,6-dibromo-9-butyl-7-[(Z)-2-(3,6-dibromo-9-butyl-7-formylcarbazol-2-yl)ethenyl]carbazol-2-yl]ethenyl]carbazole-2-carbaldehyde has a molecular weight of 1247.40 g/mol, XLogP of 18.95, 15 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,6-dibromo-9-butyl-7-[(Z)-2-[3,6-dibromo-9-butyl-7-[(Z)-2-(3,6-dibromo-9-butyl-7-formylcarbazol-2-yl)ethenyl]carbazol-2-yl]ethenyl]carbazole-2-carbaldehyde is sourced from PubChem (CID 122393791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).