2-(22-phenyl-9-thia-2,22-diaza-15-boraheptacyclo[13.11.1.12,10.03,8.016,21.023,27.014,28]octacosa-1(26),3,5,7,10,12,14(28),16,18,20,23(27),24-dodecaen-25-yl)benzonitrile

C37H22BN3S — CID 174006405

IUPAC2-(22-phenyl-9-thia-2,22-diaza-15-boraheptacyclo[13.11.1.12,10.03,8.016,21.023,27.014,28]octacosa-1(26),3,5,7,10,12,14(28),16,18,20,23(27),24-dodecaen-25-yl)benzonitrile
SMILESN#Cc1ccccc1-c1cc2c3c(c1)N1c4ccccc4Sc4cccc(c41)B3c1ccccc1N2c1ccccc1
InChIInChI=1S/C37H22BN3S/c39-23-24-11-4-5-14-27(24)25-21-32-36-33(22-25)41-31-18-8-9-19-34(31)42-35-20-10-16-29(37(35)41)38(36)28-15-6-7-17-30(28)40(32)26-12-2-1-3-13-26/h1-22H
InChIKeyKQKLPLKUNCIJQE-UHFFFAOYSA-N
MW551.48 g/mol
LogP7.77
Rot. Bonds2

About 2-(22-phenyl-9-thia-2,22-diaza-15-boraheptacyclo[13.11.1.12,10.03,8.016,21.023,27.014,28]octacosa-1(26),3,5,7,10,12,14(28),16,18,20,23(27),24-dodecaen-25-yl)benzonitrile

2-(22-phenyl-9-thia-2,22-diaza-15-boraheptacyclo[13.11.1.12,10.03,8.016,21.023,27.014,28]octacosa-1(26),3,5,7,10,12,14(28),16,18,20,23(27),24-dodecaen-25-yl)benzonitrile (PubChem CID 174006405) has the molecular formula C37H22BN3S and a molecular weight of 551.48 g/mol. Its IUPAC name is 2-(22-phenyl-9-thia-2,22-diaza-15-boraheptacyclo[13.11.1.12,10.03,8.016,21.023,27.014,28]octacosa-1(26),3,5,7,10,12,14(28),16,18,20,23(27),24-dodecaen-25-yl)benzonitrile.

Molecular Properties

Compound Name2-(22-phenyl-9-thia-2,22-diaza-15-boraheptacyclo[13.11.1.12,10.03,8.016,21.023,27.014,28]octacosa-1(26),3,5,7,10,12,14(28),16,18,20,23(27),24-dodecaen-25-yl)benzonitrile
PubChem CID174006405
Molecular FormulaC37H22BN3S
Molecular Weight551.48 g/mol
Exact Mass551.16
IUPAC Name2-(22-phenyl-9-thia-2,22-diaza-15-boraheptacyclo[13.11.1.12,10.03,8.016,21.023,27.014,28]octacosa-1(26),3,5,7,10,12,14(28),16,18,20,23(27),24-dodecaen-25-yl)benzonitrile
SMILESN#Cc1ccccc1-c1cc2c3c(c1)N1c4ccccc4Sc4cccc(c41)B3c1ccccc1N2c1ccccc1
InChIInChI=1S/C37H22BN3S/c39-23-24-11-4-5-14-27(24)25-21-32-36-33(22-25)41-31-18-8-9-19-34(31)42-35-20-10-16-29(37(35)41)38(36)28-15-6-7-17-30(28)40(32)26-12-2-1-3-13-26/h1-22H
InChIKeyKQKLPLKUNCIJQE-UHFFFAOYSA-N
XLogP7.77
TPSA30.27 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500551.48
LogP ≤ 57.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-(22-phenyl-9-thia-2,22-diaza-15-boraheptacyclo[13.11.1.12,10.03,8.016,21.023,27.014,28]octacosa-1(26),3,5,7,10,12,14(28),16,18,20,23(27),24-dodecaen-25-yl)benzonitrile with MolForge

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Related Compounds

17-phenyl-7,27-dithia-14,20-diaza-1-boranonacyclo[17.13.1.12,6.120,28.08,13.015,33.021,26.014,35.032,34]pentatriaconta-2(35),3,5,8,10,12,15,17,19(33),21,23,25,28,30,32(34)-pentadecaene
CID 123566571
19-phenyl-22-(3-phenylphenyl)-9-thia-2,22-diaza-15-boraheptacyclo[13.11.1.12,10.03,8.016,21.023,27.014,28]octacosa-1(26),3,5,7,10,12,14(28),16(21),17,19,23(27),24-dodecaene
CID 174275780
17-(4-phenothiazin-10-ylphenyl)-7-oxa-27-thia-14,20-diaza-1-boranonacyclo[17.13.1.12,6.120,28.08,13.015,33.021,26.014,35.032,34]pentatriaconta-2(35),3,5,8,10,12,15(33),16,18,21,23,25,28,30,32(34)-pentadecaene
CID 140927455
2-phenyl-4-(14-phenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-8-yl)benzonitrile
CID 177263477
2-(8,14-diphenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-11-yl)-3-isocyanobenzonitrile
CID 164971850
17-(2-fluorophenyl)-7,27-dioxa-14,20-diaza-1-boranonacyclo[17.13.1.12,6.120,28.08,13.015,33.021,26.014,35.032,34]pentatriaconta-2(35),3,5,8,10,12,15,17,19(33),21,23,25,28,30,32(34)-pentadecaene;25-(2-fluorophenyl)-20-(2-methylphenyl)-9-oxa-2,22-diaza-15-boraheptacyclo[13.11.1.12,10.03,8.016,21.023,27.014,28]octacosa-1(26),3,5,7,10,12,14(28),16(21),17,19,23(27),24-dodecaene;25-(2-fluorophenyl)-20-(2-methylphenyl)-9-thia-2,22-diaza-15-boraheptacyclo[13.11.1.12,10.03,8.016,21.023,27.014,28]octacosa-1(26),3,5,7,10,12,14(28),16(21),17,19,23(27),24-dodecaene;25-(2-fluorophenyl)-22-phenyl-9-thia-2,22-diaza-15-boraheptacyclo[13.11.1.12,10.03,8.016,21.023,27.014,28]octacosa-1(26),3,5,7,10,12,14(28),16,18,20,23(27),24-dodecaene
CID 165059046
11-(3-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2,4,6,9,11,13,15,17,19-nonaenyl)-14-phenyl-8-thia-14-aza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene
CID 166011600
4-(27,27-dimethyl-7-thia-14,20-diaza-1-boranonacyclo[17.13.1.12,6.120,28.08,13.015,33.021,26.014,35.032,34]pentatriaconta-2(35),3,5,8,10,12,15,17,19(33),21,23,25,28,30,32(34)-pentadecaen-17-yl)benzonitrile
CID 164969873
17-(9,9-dimethylacridin-10-yl)-7,27-dithia-14,20-diaza-1-boranonacyclo[17.13.1.12,6.120,28.08,13.015,33.021,26.014,35.032,34]pentatriaconta-2(35),3,5,8,10,12,15,17,19(33),21,23,25,28,30,32(34)-pentadecaene
CID 140856065
5-(8-oxa-14-aza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-14-yl)-2-phenylbenzonitrile
CID 177263506
8-phenyl-29-thia-8,12,22-triaza-1-boranonacyclo[19.13.1.122,30.02,7.09,35.010,19.013,18.023,28.034,36]hexatriaconta-2,4,6,9,11,13,15,17,19,21(35),23,25,27,30,32,34(36)-hexadecaene
CID 174026209
10-[4-(7,7,27,27-tetramethyl-14,20-diaza-1-boranonacyclo[17.13.1.12,6.120,28.08,13.015,33.021,26.014,35.032,34]pentatriaconta-2(35),3,5,8,10,12,15,17,19(33),21,23,25,28,30,32(34)-pentadecaen-17-yl)phenyl]phenothiazine
CID 140856001

Frequently Asked Questions

What is the IUPAC name of 2-(22-phenyl-9-thia-2,22-diaza-15-boraheptacyclo[13.11.1.12,10.03,8.016,21.023,27.014,28]octacosa-1(26),3,5,7,10,12,14(28),16,18,20,23(27),24-dodecaen-25-yl)benzonitrile?
The IUPAC name of 2-(22-phenyl-9-thia-2,22-diaza-15-boraheptacyclo[13.11.1.12,10.03,8.016,21.023,27.014,28]octacosa-1(26),3,5,7,10,12,14(28),16,18,20,23(27),24-dodecaen-25-yl)benzonitrile (CID 174006405) is 2-(22-phenyl-9-thia-2,22-diaza-15-boraheptacyclo[13.11.1.12,10.03,8.016,21.023,27.014,28]octacosa-1(26),3,5,7,10,12,14(28),16,18,20,23(27),24-dodecaen-25-yl)benzonitrile.
What is the SMILES notation for 2-(22-phenyl-9-thia-2,22-diaza-15-boraheptacyclo[13.11.1.12,10.03,8.016,21.023,27.014,28]octacosa-1(26),3,5,7,10,12,14(28),16,18,20,23(27),24-dodecaen-25-yl)benzonitrile?
The canonical SMILES for 2-(22-phenyl-9-thia-2,22-diaza-15-boraheptacyclo[13.11.1.12,10.03,8.016,21.023,27.014,28]octacosa-1(26),3,5,7,10,12,14(28),16,18,20,23(27),24-dodecaen-25-yl)benzonitrile is N#Cc1ccccc1-c1cc2c3c(c1)N1c4ccccc4Sc4cccc(c41)B3c1ccccc1N2c1ccccc1.
What is the InChIKey of 2-(22-phenyl-9-thia-2,22-diaza-15-boraheptacyclo[13.11.1.12,10.03,8.016,21.023,27.014,28]octacosa-1(26),3,5,7,10,12,14(28),16,18,20,23(27),24-dodecaen-25-yl)benzonitrile?
The InChIKey is KQKLPLKUNCIJQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H22BN3S/c39-23-24-11-4-5-14-27(24)25-21-32-36-33(22-25)41-31-18-8-9-19-34(31)42-35-20-10-16-29(37(35)41)38(36)28-15-6-7-17-30(28)40(32)26-12-2-1-3-13-26/h1-22H.
What are the key properties of 2-(22-phenyl-9-thia-2,22-diaza-15-boraheptacyclo[13.11.1.12,10.03,8.016,21.023,27.014,28]octacosa-1(26),3,5,7,10,12,14(28),16,18,20,23(27),24-dodecaen-25-yl)benzonitrile?
2-(22-phenyl-9-thia-2,22-diaza-15-boraheptacyclo[13.11.1.12,10.03,8.016,21.023,27.014,28]octacosa-1(26),3,5,7,10,12,14(28),16,18,20,23(27),24-dodecaen-25-yl)benzonitrile has a molecular weight of 551.48 g/mol, XLogP of 7.77, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(22-phenyl-9-thia-2,22-diaza-15-boraheptacyclo[13.11.1.12,10.03,8.016,21.023,27.014,28]octacosa-1(26),3,5,7,10,12,14(28),16,18,20,23(27),24-dodecaen-25-yl)benzonitrile is sourced from PubChem (CID 174006405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).