10,10-diphenyl-23-pyrazolo[1,5-a]quinolin-2-yl-21-thia-23-azahexacyclo[11.10.0.03,11.04,9.014,22.015,20]tricosa-1,3(11),4,6,8,12,14(22),15,17,19-decaene

C44H27N3S — CID 129040183

IUPAC10,10-diphenyl-23-pyrazolo[1,5-a]quinolin-2-yl-21-thia-23-azahexacyclo[11.10.0.03,11.04,9.014,22.015,20]tricosa-1,3(11),4,6,8,12,14(22),15,17,19-decaene
SMILESc1ccc(C2(c3ccccc3)c3ccccc3-c3cc4c(cc32)c2c3ccccc3sc2n4-c2cc3ccc4ccccc4n3n2)cc1
InChIInChI=1S/C44H27N3S/c1-3-14-29(15-4-1)44(30-16-5-2-6-17-30)36-20-10-8-18-32(36)34-27-39-35(26-37(34)44)42-33-19-9-12-22-40(33)48-43(42)46(39)41-25-31-24-23-28-13-7-11-21-38(28)47(31)45-41/h1-27H
InChIKeyVKLANGAVTRSGAY-UHFFFAOYSA-N
MW629.79 g/mol
LogP11.16
Rot. Bonds3

About 10,10-diphenyl-23-pyrazolo[1,5-a]quinolin-2-yl-21-thia-23-azahexacyclo[11.10.0.03,11.04,9.014,22.015,20]tricosa-1,3(11),4,6,8,12,14(22),15,17,19-decaene

10,10-diphenyl-23-pyrazolo[1,5-a]quinolin-2-yl-21-thia-23-azahexacyclo[11.10.0.03,11.04,9.014,22.015,20]tricosa-1,3(11),4,6,8,12,14(22),15,17,19-decaene (PubChem CID 129040183) has the molecular formula C44H27N3S and a molecular weight of 629.79 g/mol. Its IUPAC name is 10,10-diphenyl-23-pyrazolo[1,5-a]quinolin-2-yl-21-thia-23-azahexacyclo[11.10.0.03,11.04,9.014,22.015,20]tricosa-1,3(11),4,6,8,12,14(22),15,17,19-decaene.

Molecular Properties

Compound Name10,10-diphenyl-23-pyrazolo[1,5-a]quinolin-2-yl-21-thia-23-azahexacyclo[11.10.0.03,11.04,9.014,22.015,20]tricosa-1,3(11),4,6,8,12,14(22),15,17,19-decaene
PubChem CID129040183
Molecular FormulaC44H27N3S
Molecular Weight629.79 g/mol
Exact Mass629.19
IUPAC Name10,10-diphenyl-23-pyrazolo[1,5-a]quinolin-2-yl-21-thia-23-azahexacyclo[11.10.0.03,11.04,9.014,22.015,20]tricosa-1,3(11),4,6,8,12,14(22),15,17,19-decaene
SMILESc1ccc(C2(c3ccccc3)c3ccccc3-c3cc4c(cc32)c2c3ccccc3sc2n4-c2cc3ccc4ccccc4n3n2)cc1
InChIInChI=1S/C44H27N3S/c1-3-14-29(15-4-1)44(30-16-5-2-6-17-30)36-20-10-8-18-32(36)34-27-39-35(26-37(34)44)42-33-19-9-12-22-40(33)48-43(42)46(39)41-25-31-24-23-28-13-7-11-21-38(28)47(31)45-41/h1-27H
InChIKeyVKLANGAVTRSGAY-UHFFFAOYSA-N
XLogP11.16
TPSA22.23 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500629.79
LogP ≤ 511.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 10,10-diphenyl-23-pyrazolo[1,5-a]quinolin-2-yl-21-thia-23-azahexacyclo[11.10.0.03,11.04,9.014,22.015,20]tricosa-1,3(11),4,6,8,12,14(22),15,17,19-decaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 10,10-diphenyl-23-pyrazolo[1,5-a]quinolin-2-yl-21-thia-23-azahexacyclo[11.10.0.03,11.04,9.014,22.015,20]tricosa-1,3(11),4,6,8,12,14(22),15,17,19-decaene?
The IUPAC name of 10,10-diphenyl-23-pyrazolo[1,5-a]quinolin-2-yl-21-thia-23-azahexacyclo[11.10.0.03,11.04,9.014,22.015,20]tricosa-1,3(11),4,6,8,12,14(22),15,17,19-decaene (CID 129040183) is 10,10-diphenyl-23-pyrazolo[1,5-a]quinolin-2-yl-21-thia-23-azahexacyclo[11.10.0.03,11.04,9.014,22.015,20]tricosa-1,3(11),4,6,8,12,14(22),15,17,19-decaene.
What is the SMILES notation for 10,10-diphenyl-23-pyrazolo[1,5-a]quinolin-2-yl-21-thia-23-azahexacyclo[11.10.0.03,11.04,9.014,22.015,20]tricosa-1,3(11),4,6,8,12,14(22),15,17,19-decaene?
The canonical SMILES for 10,10-diphenyl-23-pyrazolo[1,5-a]quinolin-2-yl-21-thia-23-azahexacyclo[11.10.0.03,11.04,9.014,22.015,20]tricosa-1,3(11),4,6,8,12,14(22),15,17,19-decaene is c1ccc(C2(c3ccccc3)c3ccccc3-c3cc4c(cc32)c2c3ccccc3sc2n4-c2cc3ccc4ccccc4n3n2)cc1.
What is the InChIKey of 10,10-diphenyl-23-pyrazolo[1,5-a]quinolin-2-yl-21-thia-23-azahexacyclo[11.10.0.03,11.04,9.014,22.015,20]tricosa-1,3(11),4,6,8,12,14(22),15,17,19-decaene?
The InChIKey is VKLANGAVTRSGAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H27N3S/c1-3-14-29(15-4-1)44(30-16-5-2-6-17-30)36-20-10-8-18-32(36)34-27-39-35(26-37(34)44)42-33-19-9-12-22-40(33)48-43(42)46(39)41-25-31-24-23-28-13-7-11-21-38(28)47(31)45-41/h1-27H.
What are the key properties of 10,10-diphenyl-23-pyrazolo[1,5-a]quinolin-2-yl-21-thia-23-azahexacyclo[11.10.0.03,11.04,9.014,22.015,20]tricosa-1,3(11),4,6,8,12,14(22),15,17,19-decaene?
10,10-diphenyl-23-pyrazolo[1,5-a]quinolin-2-yl-21-thia-23-azahexacyclo[11.10.0.03,11.04,9.014,22.015,20]tricosa-1,3(11),4,6,8,12,14(22),15,17,19-decaene has a molecular weight of 629.79 g/mol, XLogP of 11.16, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 10,10-diphenyl-23-pyrazolo[1,5-a]quinolin-2-yl-21-thia-23-azahexacyclo[11.10.0.03,11.04,9.014,22.015,20]tricosa-1,3(11),4,6,8,12,14(22),15,17,19-decaene is sourced from PubChem (CID 129040183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).