22-[3-[7-ethenyl-12-phenyl-6-[(Z)-prop-1-enyl]indolo[3,2-d][1]benzazepin-5-yl]phenyl]-8-phenyl-8,18,22-triazapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,4,6,9,11,13,16(21),17,19-decaene

C58H41N5 — CID 145004207

About 22-[3-[7-ethenyl-12-phenyl-6-[(Z)-prop-1-enyl]indolo[3,2-d][1]benzazepin-5-yl]phenyl]-8-phenyl-8,18,22-triazapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,4,6,9,11,13,16(21),17,19-decaene

22-[3-[7-ethenyl-12-phenyl-6-[(Z)-prop-1-enyl]indolo[3,2-d][1]benzazepin-5-yl]phenyl]-8-phenyl-8,18,22-triazapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,4,6,9,11,13,16(21),17,19-decaene (PubChem CID 145004207) has the molecular formula C58H41N5 and a molecular weight of 808.00 g/mol. Its IUPAC name is 22-[3-[7-ethenyl-12-phenyl-6-[(Z)-prop-1-enyl]indolo[3,2-d][1]benzazepin-5-yl]phenyl]-8-phenyl-8,18,22-triazapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,4,6,9,11,13,16(21),17,19-decaene.

Molecular Properties

• Compound Name: 22-[3-[7-ethenyl-12-phenyl-6-[(Z)-prop-1-enyl]indolo[3,2-d][1]benzazepin-5-yl]phenyl]-8-phenyl-8,18,22-triazapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,4,6,9,11,13,16(21),17,19-decaene
• PubChem CID: 145004207
• Molecular Formula: C58H41N5
• Molecular Weight: 808.00 g/mol
• Exact Mass: 807.34
• IUPAC Name: 22-[3-[7-ethenyl-12-phenyl-6-[(Z)-prop-1-enyl]indolo[3,2-d][1]benzazepin-5-yl]phenyl]-8-phenyl-8,18,22-triazapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,4,6,9,11,13,16(21),17,19-decaene
• SMILES: C=CC1=C(/C=C\C)N(c2cccc(-n3c4c(c5cnccc53)-c3ccccc3N(c3ccccc3)c3ccccc3-4)c2)c2ccccc2-c2c1c1ccccc1n2-c1ccccc1
• InChI: InChI=1S/C58H41N5/c1-3-20-49-43(4-2)55-45-28-12-16-32-51(45)62(40-23-9-6-10-24-40)57(55)47-30-14-18-34-53(47)61(49)41-25-19-26-42(37-41)63-54-35-36-59-38-48(54)56-44-27-11-15-31-50(44)60(39-21-7-5-8-22-39)52-33-17-13-29-46(52)58(56)63/h3-38H,2H2,1H3/b20-3-
• InChIKey: PUFWMHDBTGEHPL-DYUKFFQPSA-N
• XLogP: 15.38
• TPSA: 29.23 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	808.00
LogP ≤ 5	15.38
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 22-[3-[7-ethenyl-12-phenyl-6-[(Z)-prop-1-enyl]indolo[3,2-d][1]benzazepin-5-yl]phenyl]-8-phenyl-8,18,22-triazapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,4,6,9,11,13,16(21),17,19-decaene?

The IUPAC name of 22-[3-[7-ethenyl-12-phenyl-6-[(Z)-prop-1-enyl]indolo[3,2-d][1]benzazepin-5-yl]phenyl]-8-phenyl-8,18,22-triazapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,4,6,9,11,13,16(21),17,19-decaene (CID 145004207) is 22-[3-[7-ethenyl-12-phenyl-6-[(Z)-prop-1-enyl]indolo[3,2-d][1]benzazepin-5-yl]phenyl]-8-phenyl-8,18,22-triazapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,4,6,9,11,13,16(21),17,19-decaene.

What is the SMILES notation for 22-[3-[7-ethenyl-12-phenyl-6-[(Z)-prop-1-enyl]indolo[3,2-d][1]benzazepin-5-yl]phenyl]-8-phenyl-8,18,22-triazapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,4,6,9,11,13,16(21),17,19-decaene?

The canonical SMILES for 22-[3-[7-ethenyl-12-phenyl-6-[(Z)-prop-1-enyl]indolo[3,2-d][1]benzazepin-5-yl]phenyl]-8-phenyl-8,18,22-triazapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,4,6,9,11,13,16(21),17,19-decaene is C=CC1=C(/C=C\C)N(c2cccc(-n3c4c(c5cnccc53)-c3ccccc3N(c3ccccc3)c3ccccc3-4)c2)c2ccccc2-c2c1c1ccccc1n2-c1ccccc1.

What is the InChIKey of 22-[3-[7-ethenyl-12-phenyl-6-[(Z)-prop-1-enyl]indolo[3,2-d][1]benzazepin-5-yl]phenyl]-8-phenyl-8,18,22-triazapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,4,6,9,11,13,16(21),17,19-decaene?

The InChIKey is PUFWMHDBTGEHPL-DYUKFFQPSA-N. The full InChI is InChI=1S/C58H41N5/c1-3-20-49-43(4-2)55-45-28-12-16-32-51(45)62(40-23-9-6-10-24-40)57(55)47-30-14-18-34-53(47)61(49)41-25-19-26-42(37-41)63-54-35-36-59-38-48(54)56-44-27-11-15-31-50(44)60(39-21-7-5-8-22-39)52-33-17-13-29-46(52)58(56)63/h3-38H,2H2,1H3/b20-3-.

What are the key properties of 22-[3-[7-ethenyl-12-phenyl-6-[(Z)-prop-1-enyl]indolo[3,2-d][1]benzazepin-5-yl]phenyl]-8-phenyl-8,18,22-triazapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,4,6,9,11,13,16(21),17,19-decaene?

22-[3-[7-ethenyl-12-phenyl-6-[(Z)-prop-1-enyl]indolo[3,2-d][1]benzazepin-5-yl]phenyl]-8-phenyl-8,18,22-triazapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,4,6,9,11,13,16(21),17,19-decaene has a molecular weight of 808.00 g/mol, XLogP of 15.38, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 22-[3-[7-ethenyl-12-phenyl-6-[(Z)-prop-1-enyl]indolo[3,2-d][1]benzazepin-5-yl]phenyl]-8-phenyl-8,18,22-triazapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,4,6,9,11,13,16(21),17,19-decaene is sourced from PubChem (CID 145004207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).