5,10-bis(5-phenylthiophen-2-yl)-1-azapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2(7),3,5,8,10,12(20),13,15,17-nonaen-19-one

C39H23NOS2 — CID 71277187

IUPAC5,10-bis(5-phenylthiophen-2-yl)-1-azapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2(7),3,5,8,10,12(20),13,15,17-nonaen-19-one
SMILESO=c1c2ccccc2c2cc(-c3ccc(-c4ccccc4)s3)cc3c4cc(-c5ccc(-c6ccccc6)s5)ccc4n1c23
InChIInChI=1S/C39H23NOS2/c41-39-29-14-8-7-13-28(29)31-22-27(37-20-18-35(43-37)25-11-5-2-6-12-25)23-32-30-21-26(15-16-33(30)40(39)38(31)32)36-19-17-34(42-36)24-9-3-1-4-10-24/h1-23H
InChIKeyQBPFCBMHGJHWEA-UHFFFAOYSA-N
MW585.75 g/mol
LogP10.99
Rot. Bonds4

About 5,10-bis(5-phenylthiophen-2-yl)-1-azapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2(7),3,5,8,10,12(20),13,15,17-nonaen-19-one

5,10-bis(5-phenylthiophen-2-yl)-1-azapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2(7),3,5,8,10,12(20),13,15,17-nonaen-19-one (PubChem CID 71277187) has the molecular formula C39H23NOS2 and a molecular weight of 585.75 g/mol. Its IUPAC name is 5,10-bis(5-phenylthiophen-2-yl)-1-azapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2(7),3,5,8,10,12(20),13,15,17-nonaen-19-one.

Molecular Properties

Compound Name5,10-bis(5-phenylthiophen-2-yl)-1-azapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2(7),3,5,8,10,12(20),13,15,17-nonaen-19-one
PubChem CID71277187
Molecular FormulaC39H23NOS2
Molecular Weight585.75 g/mol
Exact Mass585.12
IUPAC Name5,10-bis(5-phenylthiophen-2-yl)-1-azapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2(7),3,5,8,10,12(20),13,15,17-nonaen-19-one
SMILESO=c1c2ccccc2c2cc(-c3ccc(-c4ccccc4)s3)cc3c4cc(-c5ccc(-c6ccccc6)s5)ccc4n1c23
InChIInChI=1S/C39H23NOS2/c41-39-29-14-8-7-13-28(29)31-22-27(37-20-18-35(43-37)25-11-5-2-6-12-25)23-32-30-21-26(15-16-33(30)40(39)38(31)32)36-19-17-34(42-36)24-9-3-1-4-10-24/h1-23H
InChIKeyQBPFCBMHGJHWEA-UHFFFAOYSA-N
XLogP10.99
TPSA21.48 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500585.75
LogP ≤ 510.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5,10-bis(5-phenylthiophen-2-yl)-1-azapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2(7),3,5,8,10,12(20),13,15,17-nonaen-19-one?
The IUPAC name of 5,10-bis(5-phenylthiophen-2-yl)-1-azapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2(7),3,5,8,10,12(20),13,15,17-nonaen-19-one (CID 71277187) is 5,10-bis(5-phenylthiophen-2-yl)-1-azapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2(7),3,5,8,10,12(20),13,15,17-nonaen-19-one.
What is the SMILES notation for 5,10-bis(5-phenylthiophen-2-yl)-1-azapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2(7),3,5,8,10,12(20),13,15,17-nonaen-19-one?
The canonical SMILES for 5,10-bis(5-phenylthiophen-2-yl)-1-azapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2(7),3,5,8,10,12(20),13,15,17-nonaen-19-one is O=c1c2ccccc2c2cc(-c3ccc(-c4ccccc4)s3)cc3c4cc(-c5ccc(-c6ccccc6)s5)ccc4n1c23.
What is the InChIKey of 5,10-bis(5-phenylthiophen-2-yl)-1-azapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2(7),3,5,8,10,12(20),13,15,17-nonaen-19-one?
The InChIKey is QBPFCBMHGJHWEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H23NOS2/c41-39-29-14-8-7-13-28(29)31-22-27(37-20-18-35(43-37)25-11-5-2-6-12-25)23-32-30-21-26(15-16-33(30)40(39)38(31)32)36-19-17-34(42-36)24-9-3-1-4-10-24/h1-23H.
What are the key properties of 5,10-bis(5-phenylthiophen-2-yl)-1-azapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2(7),3,5,8,10,12(20),13,15,17-nonaen-19-one?
5,10-bis(5-phenylthiophen-2-yl)-1-azapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2(7),3,5,8,10,12(20),13,15,17-nonaen-19-one has a molecular weight of 585.75 g/mol, XLogP of 10.99, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5,10-bis(5-phenylthiophen-2-yl)-1-azapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2(7),3,5,8,10,12(20),13,15,17-nonaen-19-one is sourced from PubChem (CID 71277187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).