10-[4-(5-phenylthiophen-2-yl)phenyl]-6,14,21-triazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8(13),9,11,15,17,19-decaene

C34H21N3S — CID 58038081

IUPAC10-[4-(5-phenylthiophen-2-yl)phenyl]-6,14,21-triazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8(13),9,11,15,17,19-decaene
SMILESc1ccc(-c2ccc(-c3ccc(-c4ccc5c(c4)c4ncccc4c4nc6ccccc6n54)cc3)s2)cc1
InChIInChI=1S/C34H21N3S/c1-2-7-23(8-3-1)31-18-19-32(38-31)24-14-12-22(13-15-24)25-16-17-29-27(21-25)33-26(9-6-20-35-33)34-36-28-10-4-5-11-30(28)37(29)34/h1-21H
InChIKeyJIOJTCGUBHPDHM-UHFFFAOYSA-N
MW503.63 g/mol
LogP9.25
Rot. Bonds3

About 10-[4-(5-phenylthiophen-2-yl)phenyl]-6,14,21-triazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8(13),9,11,15,17,19-decaene

10-[4-(5-phenylthiophen-2-yl)phenyl]-6,14,21-triazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8(13),9,11,15,17,19-decaene (PubChem CID 58038081) has the molecular formula C34H21N3S and a molecular weight of 503.63 g/mol. Its IUPAC name is 10-[4-(5-phenylthiophen-2-yl)phenyl]-6,14,21-triazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8(13),9,11,15,17,19-decaene.

Molecular Properties

Compound Name10-[4-(5-phenylthiophen-2-yl)phenyl]-6,14,21-triazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8(13),9,11,15,17,19-decaene
PubChem CID58038081
Molecular FormulaC34H21N3S
Molecular Weight503.63 g/mol
Exact Mass503.15
IUPAC Name10-[4-(5-phenylthiophen-2-yl)phenyl]-6,14,21-triazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8(13),9,11,15,17,19-decaene
SMILESc1ccc(-c2ccc(-c3ccc(-c4ccc5c(c4)c4ncccc4c4nc6ccccc6n54)cc3)s2)cc1
InChIInChI=1S/C34H21N3S/c1-2-7-23(8-3-1)31-18-19-32(38-31)24-14-12-22(13-15-24)25-16-17-29-27(21-25)33-26(9-6-20-35-33)34-36-28-10-4-5-11-30(28)37(29)34/h1-21H
InChIKeyJIOJTCGUBHPDHM-UHFFFAOYSA-N
XLogP9.25
TPSA30.19 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.63
LogP ≤ 59.25
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 10-[4-(5-phenylthiophen-2-yl)phenyl]-6,14,21-triazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8(13),9,11,15,17,19-decaene?
The IUPAC name of 10-[4-(5-phenylthiophen-2-yl)phenyl]-6,14,21-triazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8(13),9,11,15,17,19-decaene (CID 58038081) is 10-[4-(5-phenylthiophen-2-yl)phenyl]-6,14,21-triazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8(13),9,11,15,17,19-decaene.
What is the SMILES notation for 10-[4-(5-phenylthiophen-2-yl)phenyl]-6,14,21-triazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8(13),9,11,15,17,19-decaene?
The canonical SMILES for 10-[4-(5-phenylthiophen-2-yl)phenyl]-6,14,21-triazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8(13),9,11,15,17,19-decaene is c1ccc(-c2ccc(-c3ccc(-c4ccc5c(c4)c4ncccc4c4nc6ccccc6n54)cc3)s2)cc1.
What is the InChIKey of 10-[4-(5-phenylthiophen-2-yl)phenyl]-6,14,21-triazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8(13),9,11,15,17,19-decaene?
The InChIKey is JIOJTCGUBHPDHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H21N3S/c1-2-7-23(8-3-1)31-18-19-32(38-31)24-14-12-22(13-15-24)25-16-17-29-27(21-25)33-26(9-6-20-35-33)34-36-28-10-4-5-11-30(28)37(29)34/h1-21H.
What are the key properties of 10-[4-(5-phenylthiophen-2-yl)phenyl]-6,14,21-triazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8(13),9,11,15,17,19-decaene?
10-[4-(5-phenylthiophen-2-yl)phenyl]-6,14,21-triazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8(13),9,11,15,17,19-decaene has a molecular weight of 503.63 g/mol, XLogP of 9.25, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 10-[4-(5-phenylthiophen-2-yl)phenyl]-6,14,21-triazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8(13),9,11,15,17,19-decaene is sourced from PubChem (CID 58038081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).