5-[4-[5,11-bis(2-ethylhexyl)-12-[4-(3,4,5-trimethoxyphenyl)phenyl]indolo[3,2-b]carbazol-6-yl]phenyl]thiophene-2-carbaldehyde

C60H64N2O4S — CID 155928330

About 5-[4-[5,11-bis(2-ethylhexyl)-12-[4-(3,4,5-trimethoxyphenyl)phenyl]indolo[3,2-b]carbazol-6-yl]phenyl]thiophene-2-carbaldehyde

5-[4-[5,11-bis(2-ethylhexyl)-12-[4-(3,4,5-trimethoxyphenyl)phenyl]indolo[3,2-b]carbazol-6-yl]phenyl]thiophene-2-carbaldehyde (PubChem CID 155928330) has the molecular formula C60H64N2O4S and a molecular weight of 909.25 g/mol. Its IUPAC name is 5-[4-[5,11-bis(2-ethylhexyl)-12-[4-(3,4,5-trimethoxyphenyl)phenyl]indolo[3,2-b]carbazol-6-yl]phenyl]thiophene-2-carbaldehyde.

Molecular Properties

• Compound Name: 5-[4-[5,11-bis(2-ethylhexyl)-12-[4-(3,4,5-trimethoxyphenyl)phenyl]indolo[3,2-b]carbazol-6-yl]phenyl]thiophene-2-carbaldehyde
• PubChem CID: 155928330
• Molecular Formula: C60H64N2O4S
• Molecular Weight: 909.25 g/mol
• Exact Mass: 908.46
• IUPAC Name: 5-[4-[5,11-bis(2-ethylhexyl)-12-[4-(3,4,5-trimethoxyphenyl)phenyl]indolo[3,2-b]carbazol-6-yl]phenyl]thiophene-2-carbaldehyde
• SMILES: CCCCC(CC)Cn1c2ccccc2c2c(-c3ccc(-c4ccc(C=O)s4)cc3)c3c(c(-c4ccc(-c5cc(OC)c(OC)c(OC)c5)cc4)c21)c1ccccc1n3CC(CC)CCCC
• InChI: InChI=1S/C60H64N2O4S/c1-8-12-18-39(10-3)36-61-50-23-17-15-21-48(50)57-55(44-30-26-42(27-31-44)53-33-32-46(38-63)67-53)59-56(47-20-14-16-22-49(47)62(59)37-40(11-4)19-13-9-2)54(58(57)61)43-28-24-41(25-29-43)45-34-51(64-5)60(66-7)52(35-45)65-6/h14-17,20-35,38-40H,8-13,18-19,36-37H2,1-7H3
• InChIKey: NVGUNPXGUFBIET-UHFFFAOYSA-N
• XLogP: 16.90
• TPSA: 54.62 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 20
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	909.25
LogP ≤ 5	16.90
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[4-[5,11-bis(2-ethylhexyl)-12-[4-(3,4,5-trimethoxyphenyl)phenyl]indolo[3,2-b]carbazol-6-yl]phenyl]thiophene-2-carbaldehyde?

The IUPAC name of 5-[4-[5,11-bis(2-ethylhexyl)-12-[4-(3,4,5-trimethoxyphenyl)phenyl]indolo[3,2-b]carbazol-6-yl]phenyl]thiophene-2-carbaldehyde (CID 155928330) is 5-[4-[5,11-bis(2-ethylhexyl)-12-[4-(3,4,5-trimethoxyphenyl)phenyl]indolo[3,2-b]carbazol-6-yl]phenyl]thiophene-2-carbaldehyde.

What is the SMILES notation for 5-[4-[5,11-bis(2-ethylhexyl)-12-[4-(3,4,5-trimethoxyphenyl)phenyl]indolo[3,2-b]carbazol-6-yl]phenyl]thiophene-2-carbaldehyde?

The canonical SMILES for 5-[4-[5,11-bis(2-ethylhexyl)-12-[4-(3,4,5-trimethoxyphenyl)phenyl]indolo[3,2-b]carbazol-6-yl]phenyl]thiophene-2-carbaldehyde is CCCCC(CC)Cn1c2ccccc2c2c(-c3ccc(-c4ccc(C=O)s4)cc3)c3c(c(-c4ccc(-c5cc(OC)c(OC)c(OC)c5)cc4)c21)c1ccccc1n3CC(CC)CCCC.

What is the InChIKey of 5-[4-[5,11-bis(2-ethylhexyl)-12-[4-(3,4,5-trimethoxyphenyl)phenyl]indolo[3,2-b]carbazol-6-yl]phenyl]thiophene-2-carbaldehyde?

The InChIKey is NVGUNPXGUFBIET-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H64N2O4S/c1-8-12-18-39(10-3)36-61-50-23-17-15-21-48(50)57-55(44-30-26-42(27-31-44)53-33-32-46(38-63)67-53)59-56(47-20-14-16-22-49(47)62(59)37-40(11-4)19-13-9-2)54(58(57)61)43-28-24-41(25-29-43)45-34-51(64-5)60(66-7)52(35-45)65-6/h14-17,20-35,38-40H,8-13,18-19,36-37H2,1-7H3.

What are the key properties of 5-[4-[5,11-bis(2-ethylhexyl)-12-[4-(3,4,5-trimethoxyphenyl)phenyl]indolo[3,2-b]carbazol-6-yl]phenyl]thiophene-2-carbaldehyde?

5-[4-[5,11-bis(2-ethylhexyl)-12-[4-(3,4,5-trimethoxyphenyl)phenyl]indolo[3,2-b]carbazol-6-yl]phenyl]thiophene-2-carbaldehyde has a molecular weight of 909.25 g/mol, XLogP of 16.90, 20 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[4-[5,11-bis(2-ethylhexyl)-12-[4-(3,4,5-trimethoxyphenyl)phenyl]indolo[3,2-b]carbazol-6-yl]phenyl]thiophene-2-carbaldehyde is sourced from PubChem (CID 155928330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).