1-[8-[4-[(Z)-3-amino-3-[3-[(3E)-hexa-1,3,5-trien-3-yl]phenyl]prop-2-enimidoyl]phenyl]dibenzothiophen-4-yl]indol-5-amine;toluene

C48H40N4S — CID 145083008

About 1-[8-[4-[(Z)-3-amino-3-[3-[(3E)-hexa-1,3,5-trien-3-yl]phenyl]prop-2-enimidoyl]phenyl]dibenzothiophen-4-yl]indol-5-amine;toluene

1-[8-[4-[(Z)-3-amino-3-[3-[(3E)-hexa-1,3,5-trien-3-yl]phenyl]prop-2-enimidoyl]phenyl]dibenzothiophen-4-yl]indol-5-amine;toluene (PubChem CID 145083008) has the molecular formula C48H40N4S and a molecular weight of 704.94 g/mol. Its IUPAC name is 1-[8-[4-[(Z)-3-amino-3-[3-[(3E)-hexa-1,3,5-trien-3-yl]phenyl]prop-2-enimidoyl]phenyl]dibenzothiophen-4-yl]indol-5-amine;toluene.

Molecular Properties

• Compound Name: 1-[8-[4-[(Z)-3-amino-3-[3-[(3E)-hexa-1,3,5-trien-3-yl]phenyl]prop-2-enimidoyl]phenyl]dibenzothiophen-4-yl]indol-5-amine;toluene
• PubChem CID: 145083008
• Molecular Formula: C48H40N4S
• Molecular Weight: 704.94 g/mol
• Exact Mass: 704.30
• IUPAC Name: 1-[8-[4-[(Z)-3-amino-3-[3-[(3E)-hexa-1,3,5-trien-3-yl]phenyl]prop-2-enimidoyl]phenyl]dibenzothiophen-4-yl]indol-5-amine;toluene
• SMILES: Cc1ccccc1.[H]/N=C(\C=C(/N)c1cccc(/C(C=C)=C/C=C)c1)c1ccc(-c2ccc3sc4c(-n5ccc6cc(N)ccc65)cccc4c3c2)cc1
• InChI: InChI=1S/C41H32N4S.C7H8/c1-3-7-26(4-2)29-8-5-9-31(22-29)37(44)25-36(43)28-14-12-27(13-15-28)30-16-19-40-35(24-30)34-10-6-11-39(41(34)46-40)45-21-20-32-23-33(42)17-18-38(32)45;1-7-5-3-2-4-6-7/h3-25,43H,1-2,42,44H2;2-6H,1H3/b26-7+,37-25-,43-36+
• InChIKey: YHTYORNHJILLAH-ZDHKXPPPSA-N
• XLogP: 12.37
• TPSA: 80.82 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	704.94
LogP ≤ 5	12.37
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[8-[4-[(Z)-3-amino-3-[3-[(3E)-hexa-1,3,5-trien-3-yl]phenyl]prop-2-enimidoyl]phenyl]dibenzothiophen-4-yl]indol-5-amine;toluene?

The IUPAC name of 1-[8-[4-[(Z)-3-amino-3-[3-[(3E)-hexa-1,3,5-trien-3-yl]phenyl]prop-2-enimidoyl]phenyl]dibenzothiophen-4-yl]indol-5-amine;toluene (CID 145083008) is 1-[8-[4-[(Z)-3-amino-3-[3-[(3E)-hexa-1,3,5-trien-3-yl]phenyl]prop-2-enimidoyl]phenyl]dibenzothiophen-4-yl]indol-5-amine;toluene.

What is the SMILES notation for 1-[8-[4-[(Z)-3-amino-3-[3-[(3E)-hexa-1,3,5-trien-3-yl]phenyl]prop-2-enimidoyl]phenyl]dibenzothiophen-4-yl]indol-5-amine;toluene?

The canonical SMILES for 1-[8-[4-[(Z)-3-amino-3-[3-[(3E)-hexa-1,3,5-trien-3-yl]phenyl]prop-2-enimidoyl]phenyl]dibenzothiophen-4-yl]indol-5-amine;toluene is Cc1ccccc1.[H]/N=C(\C=C(/N)c1cccc(/C(C=C)=C/C=C)c1)c1ccc(-c2ccc3sc4c(-n5ccc6cc(N)ccc65)cccc4c3c2)cc1.

What is the InChIKey of 1-[8-[4-[(Z)-3-amino-3-[3-[(3E)-hexa-1,3,5-trien-3-yl]phenyl]prop-2-enimidoyl]phenyl]dibenzothiophen-4-yl]indol-5-amine;toluene?

The InChIKey is YHTYORNHJILLAH-ZDHKXPPPSA-N. The full InChI is InChI=1S/C41H32N4S.C7H8/c1-3-7-26(4-2)29-8-5-9-31(22-29)37(44)25-36(43)28-14-12-27(13-15-28)30-16-19-40-35(24-30)34-10-6-11-39(41(34)46-40)45-21-20-32-23-33(42)17-18-38(32)45;1-7-5-3-2-4-6-7/h3-25,43H,1-2,42,44H2;2-6H,1H3/b26-7+,37-25-,43-36+;.

What are the key properties of 1-[8-[4-[(Z)-3-amino-3-[3-[(3E)-hexa-1,3,5-trien-3-yl]phenyl]prop-2-enimidoyl]phenyl]dibenzothiophen-4-yl]indol-5-amine;toluene?

1-[8-[4-[(Z)-3-amino-3-[3-[(3E)-hexa-1,3,5-trien-3-yl]phenyl]prop-2-enimidoyl]phenyl]dibenzothiophen-4-yl]indol-5-amine;toluene has a molecular weight of 704.94 g/mol, XLogP of 12.37, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[8-[4-[(Z)-3-amino-3-[3-[(3E)-hexa-1,3,5-trien-3-yl]phenyl]prop-2-enimidoyl]phenyl]dibenzothiophen-4-yl]indol-5-amine;toluene is sourced from PubChem (CID 145083008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).