4-[4-[15-[4-(2-isocyano-4-pyridinyl)phenyl]-12-phenyl-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-9-yl]phenyl]pyridine-2-carbonitrile

C50H29N5 — CID 140769432

IUPAC4-[4-[15-[4-(2-isocyano-4-pyridinyl)phenyl]-12-phenyl-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-9-yl]phenyl]pyridine-2-carbonitrile
SMILES[C-]#[N+]c1cc(-c2ccc(-c3cc4c(c5ccccc35)c3c5ccccc5c(-c5ccc(-c6ccnc(C#N)c6)cc5)cc3n4-c3ccccc3)cc2)ccn1
InChIInChI=1S/C50H29N5/c1-52-48-28-37(24-26-54-48)33-17-21-35(22-18-33)45-30-47-50(43-14-8-6-12-41(43)45)49-42-13-7-5-11-40(42)44(29-46(49)55(47)39-9-3-2-4-10-39)34-19-15-32(16-20-34)36-23-25-53-38(27-36)31-51/h2-30H
InChIKeyJPLBZJYLXBHVFO-UHFFFAOYSA-N
MW699.82 g/mol
LogP12.97
Rot. Bonds5

About 4-[4-[15-[4-(2-isocyano-4-pyridinyl)phenyl]-12-phenyl-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-9-yl]phenyl]pyridine-2-carbonitrile

4-[4-[15-[4-(2-isocyano-4-pyridinyl)phenyl]-12-phenyl-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-9-yl]phenyl]pyridine-2-carbonitrile (PubChem CID 140769432) has the molecular formula C50H29N5 and a molecular weight of 699.82 g/mol. Its IUPAC name is 4-[4-[15-[4-(2-isocyano-4-pyridinyl)phenyl]-12-phenyl-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-9-yl]phenyl]pyridine-2-carbonitrile.

Molecular Properties

Compound Name4-[4-[15-[4-(2-isocyano-4-pyridinyl)phenyl]-12-phenyl-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-9-yl]phenyl]pyridine-2-carbonitrile
PubChem CID140769432
Molecular FormulaC50H29N5
Molecular Weight699.82 g/mol
Exact Mass699.24
IUPAC Name4-[4-[15-[4-(2-isocyano-4-pyridinyl)phenyl]-12-phenyl-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-9-yl]phenyl]pyridine-2-carbonitrile
SMILES[C-]#[N+]c1cc(-c2ccc(-c3cc4c(c5ccccc35)c3c5ccccc5c(-c5ccc(-c6ccnc(C#N)c6)cc5)cc3n4-c3ccccc3)cc2)ccn1
InChIInChI=1S/C50H29N5/c1-52-48-28-37(24-26-54-48)33-17-21-35(22-18-33)45-30-47-50(43-14-8-6-12-41(43)45)49-42-13-7-5-11-40(42)44(29-46(49)55(47)39-9-3-2-4-10-39)34-19-15-32(16-20-34)36-23-25-53-38(27-36)31-51/h2-30H
InChIKeyJPLBZJYLXBHVFO-UHFFFAOYSA-N
XLogP12.97
TPSA58.86 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500699.82
LogP ≤ 512.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4-[4-[15-[4-(2-isocyano-4-pyridinyl)phenyl]-12-phenyl-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-9-yl]phenyl]pyridine-2-carbonitrile with MolForge

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Related Compounds

4-(5,7-diphenylbenzo[g]carbazol-9-yl)pyridine-2-carbonitrile
CID 118397508
4-[3-(6,9-diphenylcarbazol-3-yl)phenyl]pyridine-2-carbonitrile
CID 118397406
4-[4-(3-carbazol-9-ylphenyl)phenyl]pyridine-2-carbonitrile
CID 146543438
4-[7-(2-isocyano-4-pyridinyl)pyren-2-yl]pyridine-2-carbonitrile
CID 140769354
2-[5-[15-[6-(4-cyano-2-pyridinyl)-3-pyridinyl]-12-phenyl-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-9-yl]-2-pyridinyl]pyridine-4-carbonitrile
CID 118397792
4-[6-[6-[6-(2-cyano-4-pyridinyl)-2-pyridinyl]-9-phenylcarbazol-3-yl]-2-pyridinyl]pyridine-2-carbonitrile
CID 118397715
4-[4-(12-oxapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-9-yl)phenyl]pyridine-2-carbonitrile
CID 118397235
5-[4-[5-[4-(5-cyano-3-pyridinyl)phenyl]-7-phenylbenzo[g]carbazol-9-yl]phenyl]pyridine-3-carbonitrile
CID 118397694
4-[3-[3-(12-phenylindolo[3,2-c]carbazol-5-yl)phenyl]phenyl]pyridine-2-carbonitrile
CID 146543071
3-[4-[3-[4-(2-cyano-3-pyridinyl)phenyl]-5-[4-(2-isocyano-3-pyridinyl)phenyl]phenyl]phenyl]pyridine-2-carbonitrile;4-[4-[3-[4-(2-cyano-4-pyridinyl)phenyl]-5-[4-(2-isocyano-4-pyridinyl)phenyl]phenyl]phenyl]pyridine-2-carbonitrile;5-[4-[3-[4-(6-cyano-3-pyridinyl)phenyl]-5-[4-(6-isocyano-3-pyridinyl)phenyl]phenyl]phenyl]pyridine-2-carbonitrile
CID 157064606
2-[5-(7-phenylbenzo[c]carbazol-5-yl)-2-pyridinyl]pyridine-4-carbonitrile
CID 118397522
2-[3-(7-phenylbenzo[c]carbazol-5-yl)phenyl]pyridine-4-carbonitrile
CID 118397516

Frequently Asked Questions

What is the IUPAC name of 4-[4-[15-[4-(2-isocyano-4-pyridinyl)phenyl]-12-phenyl-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-9-yl]phenyl]pyridine-2-carbonitrile?
The IUPAC name of 4-[4-[15-[4-(2-isocyano-4-pyridinyl)phenyl]-12-phenyl-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-9-yl]phenyl]pyridine-2-carbonitrile (CID 140769432) is 4-[4-[15-[4-(2-isocyano-4-pyridinyl)phenyl]-12-phenyl-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-9-yl]phenyl]pyridine-2-carbonitrile.
What is the SMILES notation for 4-[4-[15-[4-(2-isocyano-4-pyridinyl)phenyl]-12-phenyl-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-9-yl]phenyl]pyridine-2-carbonitrile?
The canonical SMILES for 4-[4-[15-[4-(2-isocyano-4-pyridinyl)phenyl]-12-phenyl-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-9-yl]phenyl]pyridine-2-carbonitrile is [C-]#[N+]c1cc(-c2ccc(-c3cc4c(c5ccccc35)c3c5ccccc5c(-c5ccc(-c6ccnc(C#N)c6)cc5)cc3n4-c3ccccc3)cc2)ccn1.
What is the InChIKey of 4-[4-[15-[4-(2-isocyano-4-pyridinyl)phenyl]-12-phenyl-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-9-yl]phenyl]pyridine-2-carbonitrile?
The InChIKey is JPLBZJYLXBHVFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H29N5/c1-52-48-28-37(24-26-54-48)33-17-21-35(22-18-33)45-30-47-50(43-14-8-6-12-41(43)45)49-42-13-7-5-11-40(42)44(29-46(49)55(47)39-9-3-2-4-10-39)34-19-15-32(16-20-34)36-23-25-53-38(27-36)31-51/h2-30H.
What are the key properties of 4-[4-[15-[4-(2-isocyano-4-pyridinyl)phenyl]-12-phenyl-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-9-yl]phenyl]pyridine-2-carbonitrile?
4-[4-[15-[4-(2-isocyano-4-pyridinyl)phenyl]-12-phenyl-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-9-yl]phenyl]pyridine-2-carbonitrile has a molecular weight of 699.82 g/mol, XLogP of 12.97, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[15-[4-(2-isocyano-4-pyridinyl)phenyl]-12-phenyl-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-9-yl]phenyl]pyridine-2-carbonitrile is sourced from PubChem (CID 140769432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).