14-[3-[3-[(Z)-prop-1-enyl]-2-prop-2-enyl-1-benzothiophen-7-yl]phenyl]-3,10,19-triazahexacyclo[15.8.0.02,10.04,9.011,16.018,23]pentacosa-1(17),2,4,6,8,11(16),12,14,18(23),19,21,24-dodecaene

C42H29N3S — CID 163652482

About 14-[3-[3-[(Z)-prop-1-enyl]-2-prop-2-enyl-1-benzothiophen-7-yl]phenyl]-3,10,19-triazahexacyclo[15.8.0.02,10.04,9.011,16.018,23]pentacosa-1(17),2,4,6,8,11(16),12,14,18(23),19,21,24-dodecaene

14-[3-[3-[(Z)-prop-1-enyl]-2-prop-2-enyl-1-benzothiophen-7-yl]phenyl]-3,10,19-triazahexacyclo[15.8.0.02,10.04,9.011,16.018,23]pentacosa-1(17),2,4,6,8,11(16),12,14,18(23),19,21,24-dodecaene (PubChem CID 163652482) has the molecular formula C42H29N3S and a molecular weight of 607.78 g/mol. Its IUPAC name is 14-[3-[3-[(Z)-prop-1-enyl]-2-prop-2-enyl-1-benzothiophen-7-yl]phenyl]-3,10,19-triazahexacyclo[15.8.0.02,10.04,9.011,16.018,23]pentacosa-1(17),2,4,6,8,11(16),12,14,18(23),19,21,24-dodecaene.

Molecular Properties

• Compound Name: 14-[3-[3-[(Z)-prop-1-enyl]-2-prop-2-enyl-1-benzothiophen-7-yl]phenyl]-3,10,19-triazahexacyclo[15.8.0.02,10.04,9.011,16.018,23]pentacosa-1(17),2,4,6,8,11(16),12,14,18(23),19,21,24-dodecaene
• PubChem CID: 163652482
• Molecular Formula: C42H29N3S
• Molecular Weight: 607.78 g/mol
• Exact Mass: 607.21
• IUPAC Name: 14-[3-[3-[(Z)-prop-1-enyl]-2-prop-2-enyl-1-benzothiophen-7-yl]phenyl]-3,10,19-triazahexacyclo[15.8.0.02,10.04,9.011,16.018,23]pentacosa-1(17),2,4,6,8,11(16),12,14,18(23),19,21,24-dodecaene
• SMILES: C=CCc1sc2c(-c3cccc(-c4ccc5c(c4)c4c(ccc6cccnc64)c4nc6ccccc6n54)c3)cccc2c1/C=C\C
• InChI: InChI=1S/C42H29N3S/c1-3-10-31-32-16-8-15-30(41(32)46-38(31)11-4-2)29-13-7-12-27(24-29)28-20-22-36-34(25-28)39-33(21-19-26-14-9-23-43-40(26)39)42-44-35-17-5-6-18-37(35)45(36)42/h3-10,12-25H,2,11H2,1H3/b10-3-
• InChIKey: INKHMDACYDVXFQ-KMKOMSMNSA-N
• XLogP: 11.65
• TPSA: 30.19 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	607.78
LogP ≤ 5	11.65
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 14-[3-[3-[(Z)-prop-1-enyl]-2-prop-2-enyl-1-benzothiophen-7-yl]phenyl]-3,10,19-triazahexacyclo[15.8.0.02,10.04,9.011,16.018,23]pentacosa-1(17),2,4,6,8,11(16),12,14,18(23),19,21,24-dodecaene?

The IUPAC name of 14-[3-[3-[(Z)-prop-1-enyl]-2-prop-2-enyl-1-benzothiophen-7-yl]phenyl]-3,10,19-triazahexacyclo[15.8.0.02,10.04,9.011,16.018,23]pentacosa-1(17),2,4,6,8,11(16),12,14,18(23),19,21,24-dodecaene (CID 163652482) is 14-[3-[3-[(Z)-prop-1-enyl]-2-prop-2-enyl-1-benzothiophen-7-yl]phenyl]-3,10,19-triazahexacyclo[15.8.0.02,10.04,9.011,16.018,23]pentacosa-1(17),2,4,6,8,11(16),12,14,18(23),19,21,24-dodecaene.

What is the SMILES notation for 14-[3-[3-[(Z)-prop-1-enyl]-2-prop-2-enyl-1-benzothiophen-7-yl]phenyl]-3,10,19-triazahexacyclo[15.8.0.02,10.04,9.011,16.018,23]pentacosa-1(17),2,4,6,8,11(16),12,14,18(23),19,21,24-dodecaene?

The canonical SMILES for 14-[3-[3-[(Z)-prop-1-enyl]-2-prop-2-enyl-1-benzothiophen-7-yl]phenyl]-3,10,19-triazahexacyclo[15.8.0.02,10.04,9.011,16.018,23]pentacosa-1(17),2,4,6,8,11(16),12,14,18(23),19,21,24-dodecaene is C=CCc1sc2c(-c3cccc(-c4ccc5c(c4)c4c(ccc6cccnc64)c4nc6ccccc6n54)c3)cccc2c1/C=C\C.

What is the InChIKey of 14-[3-[3-[(Z)-prop-1-enyl]-2-prop-2-enyl-1-benzothiophen-7-yl]phenyl]-3,10,19-triazahexacyclo[15.8.0.02,10.04,9.011,16.018,23]pentacosa-1(17),2,4,6,8,11(16),12,14,18(23),19,21,24-dodecaene?

The InChIKey is INKHMDACYDVXFQ-KMKOMSMNSA-N. The full InChI is InChI=1S/C42H29N3S/c1-3-10-31-32-16-8-15-30(41(32)46-38(31)11-4-2)29-13-7-12-27(24-29)28-20-22-36-34(25-28)39-33(21-19-26-14-9-23-43-40(26)39)42-44-35-17-5-6-18-37(35)45(36)42/h3-10,12-25H,2,11H2,1H3/b10-3-.

What are the key properties of 14-[3-[3-[(Z)-prop-1-enyl]-2-prop-2-enyl-1-benzothiophen-7-yl]phenyl]-3,10,19-triazahexacyclo[15.8.0.02,10.04,9.011,16.018,23]pentacosa-1(17),2,4,6,8,11(16),12,14,18(23),19,21,24-dodecaene?

14-[3-[3-[(Z)-prop-1-enyl]-2-prop-2-enyl-1-benzothiophen-7-yl]phenyl]-3,10,19-triazahexacyclo[15.8.0.02,10.04,9.011,16.018,23]pentacosa-1(17),2,4,6,8,11(16),12,14,18(23),19,21,24-dodecaene has a molecular weight of 607.78 g/mol, XLogP of 11.65, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 14-[3-[3-[(Z)-prop-1-enyl]-2-prop-2-enyl-1-benzothiophen-7-yl]phenyl]-3,10,19-triazahexacyclo[15.8.0.02,10.04,9.011,16.018,23]pentacosa-1(17),2,4,6,8,11(16),12,14,18(23),19,21,24-dodecaene is sourced from PubChem (CID 163652482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).