4-spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,9'-xanthene]-3'-ylbenzonitrile

C38H22N2O — CID 135140303

IUPAC4-spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,9'-xanthene]-3'-ylbenzonitrile
SMILESN#Cc1ccc(-c2ccc3c(c2)Oc2ccccc2C32c3ccccc3-n3c4ccccc4c4cccc2c43)cc1
InChIInChI=1S/C38H22N2O/c39-23-24-16-18-25(19-17-24)26-20-21-31-36(22-26)41-35-15-6-3-11-30(35)38(31)29-10-2-5-14-34(29)40-33-13-4-1-8-27(33)28-9-7-12-32(38)37(28)40/h1-22H
InChIKeyZANUPISMMUVABS-UHFFFAOYSA-N
MW522.61 g/mol
LogP9.12
Rot. Bonds1

About 4-spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,9'-xanthene]-3'-ylbenzonitrile

4-spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,9'-xanthene]-3'-ylbenzonitrile (PubChem CID 135140303) has the molecular formula C38H22N2O and a molecular weight of 522.61 g/mol. Its IUPAC name is 4-spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,9'-xanthene]-3'-ylbenzonitrile.

Molecular Properties

Compound Name4-spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,9'-xanthene]-3'-ylbenzonitrile
PubChem CID135140303
Molecular FormulaC38H22N2O
Molecular Weight522.61 g/mol
Exact Mass522.17
IUPAC Name4-spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,9'-xanthene]-3'-ylbenzonitrile
SMILESN#Cc1ccc(-c2ccc3c(c2)Oc2ccccc2C32c3ccccc3-n3c4ccccc4c4cccc2c43)cc1
InChIInChI=1S/C38H22N2O/c39-23-24-16-18-25(19-17-24)26-20-21-31-36(22-26)41-35-15-6-3-11-30(35)38(31)29-10-2-5-14-34(29)40-33-13-4-1-8-27(33)28-9-7-12-32(38)37(28)40/h1-22H
InChIKeyZANUPISMMUVABS-UHFFFAOYSA-N
XLogP9.12
TPSA37.95 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.61
LogP ≤ 59.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 4-spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,9'-xanthene]-3'-ylbenzonitrile with MolForge

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Related Compounds

2'-phenylspiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,9'-xanthene]
CID 135139924
spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,9'-xanthene]
CID 135140118
2'-[4-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,9'-xanthene]
CID 135139964
(13S)-2'-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,9'-xanthene]
CID 146519499
2'-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,9'-xanthene]
CID 135139961
9,9-dimethyl-N-phenyl-N-(4-spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,9'-xanthene]-3'-ylphenyl)fluoren-2-amine
CID 135140368
2'-[3-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,9'-xanthene]
CID 135139966
10'-methylspiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,21'-14-oxa-10-azapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaene]
CID 145314037
10'-[9-(4-phenylphenyl)carbazol-2-yl]spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,14'-21-oxa-10-azapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaene]
CID 134351751
[2-[13-[3-(4-cyanophenyl)phenyl]-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaen-13-yl]phenyl]-dimethylsulfanium
CID 145313660
4-(5'-oxo-5'-phenylspiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,10'-acridophosphine]-2'-yl)benzonitrile
CID 135140088
N-(9-phenylcarbazol-2-yl)-N-(4-phenylphenyl)spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,9'-xanthene]-3'-amine
CID 135140429

Frequently Asked Questions

What is the IUPAC name of 4-spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,9'-xanthene]-3'-ylbenzonitrile?
The IUPAC name of 4-spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,9'-xanthene]-3'-ylbenzonitrile (CID 135140303) is 4-spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,9'-xanthene]-3'-ylbenzonitrile.
What is the SMILES notation for 4-spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,9'-xanthene]-3'-ylbenzonitrile?
The canonical SMILES for 4-spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,9'-xanthene]-3'-ylbenzonitrile is N#Cc1ccc(-c2ccc3c(c2)Oc2ccccc2C32c3ccccc3-n3c4ccccc4c4cccc2c43)cc1.
What is the InChIKey of 4-spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,9'-xanthene]-3'-ylbenzonitrile?
The InChIKey is ZANUPISMMUVABS-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H22N2O/c39-23-24-16-18-25(19-17-24)26-20-21-31-36(22-26)41-35-15-6-3-11-30(35)38(31)29-10-2-5-14-34(29)40-33-13-4-1-8-27(33)28-9-7-12-32(38)37(28)40/h1-22H.
What are the key properties of 4-spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,9'-xanthene]-3'-ylbenzonitrile?
4-spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,9'-xanthene]-3'-ylbenzonitrile has a molecular weight of 522.61 g/mol, XLogP of 9.12, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,9'-xanthene]-3'-ylbenzonitrile is sourced from PubChem (CID 135140303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).