4-[25-(4-isocyanophenyl)-12,18,22,28-tetraoxo-1,5-diazanonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2(21),3,6,8,10,13(36),14,16,19,23,25,27(35),29,31,33-pentadecaen-15-yl]benzonitrile

C48H22N4O4 — CID 163416337

IUPAC4-[25-(4-isocyanophenyl)-12,18,22,28-tetraoxo-1,5-diazanonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2(21),3,6,8,10,13(36),14,16,19,23,25,27(35),29,31,33-pentadecaen-15-yl]benzonitrile
SMILES[C-]#[N+]c1ccc(-c2cc3c(=O)c4ccccc4n4c5cc6c(cc5c(=O)c(c2)c34)c(=O)c2cc(-c3ccc(C#N)cc3)cc3c(=O)c4ccccc4n6c32)cc1
InChIInChI=1S/C48H22N4O4/c1-50-30-16-14-27(15-17-30)29-19-36-44-38(21-29)48(56)34-22-33-41(23-42(34)52(44)40-9-5-3-7-32(40)46(36)54)51-39-8-4-2-6-31(39)45(53)35-18-28(20-37(43(35)51)47(33)55)26-12-10-25(24-49)11-13-26/h2-23H
InChIKeySRBHRUSGVVGAAT-UHFFFAOYSA-N
MW718.73 g/mol
LogP9.18
Rot. Bonds2

About 4-[25-(4-isocyanophenyl)-12,18,22,28-tetraoxo-1,5-diazanonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2(21),3,6,8,10,13(36),14,16,19,23,25,27(35),29,31,33-pentadecaen-15-yl]benzonitrile

4-[25-(4-isocyanophenyl)-12,18,22,28-tetraoxo-1,5-diazanonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2(21),3,6,8,10,13(36),14,16,19,23,25,27(35),29,31,33-pentadecaen-15-yl]benzonitrile (PubChem CID 163416337) has the molecular formula C48H22N4O4 and a molecular weight of 718.73 g/mol. Its IUPAC name is 4-[25-(4-isocyanophenyl)-12,18,22,28-tetraoxo-1,5-diazanonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2(21),3,6,8,10,13(36),14,16,19,23,25,27(35),29,31,33-pentadecaen-15-yl]benzonitrile.

Molecular Properties

Compound Name4-[25-(4-isocyanophenyl)-12,18,22,28-tetraoxo-1,5-diazanonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2(21),3,6,8,10,13(36),14,16,19,23,25,27(35),29,31,33-pentadecaen-15-yl]benzonitrile
PubChem CID163416337
Molecular FormulaC48H22N4O4
Molecular Weight718.73 g/mol
Exact Mass718.16
IUPAC Name4-[25-(4-isocyanophenyl)-12,18,22,28-tetraoxo-1,5-diazanonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2(21),3,6,8,10,13(36),14,16,19,23,25,27(35),29,31,33-pentadecaen-15-yl]benzonitrile
SMILES[C-]#[N+]c1ccc(-c2cc3c(=O)c4ccccc4n4c5cc6c(cc5c(=O)c(c2)c34)c(=O)c2cc(-c3ccc(C#N)cc3)cc3c(=O)c4ccccc4n6c32)cc1
InChIInChI=1S/C48H22N4O4/c1-50-30-16-14-27(15-17-30)29-19-36-44-38(21-29)48(56)34-22-33-41(23-42(34)52(44)40-9-5-3-7-32(40)46(36)54)51-39-8-4-2-6-31(39)45(53)35-18-28(20-37(43(35)51)47(33)55)26-12-10-25(24-49)11-13-26/h2-23H
InChIKeySRBHRUSGVVGAAT-UHFFFAOYSA-N
XLogP9.18
TPSA105.25 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500718.73
LogP ≤ 59.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 4-[25-(4-isocyanophenyl)-12,18,22,28-tetraoxo-1,5-diazanonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2(21),3,6,8,10,13(36),14,16,19,23,25,27(35),29,31,33-pentadecaen-15-yl]benzonitrile with MolForge

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Related Compounds

12,18,22,28-tetraoxo-1,5-diazanonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2(21),3,6,8,10,13(36),14,16,19,23,25,27(35),29,31,33-pentadecaene-15,25-dicarbonitrile
CID 166779752
4,5-bis(8,14-dioxo-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaen-5-yl)-2-isocyano-3,6-diphenylbenzonitrile
CID 164707245
4-(4-isocyanophenyl)benzonitrile
CID 22899905
15,25-dimethyl-1,5-diazanonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2(21),3,6,8,10,13(36),14,16,19,23,25,27(35),29,31,33-pentadecaene-12,18,22,28-tetrone
CID 163521900
4-[12-(4-isocyanophenyl)chrysen-6-yl]benzonitrile
CID 89027091
1,5-diazanonacyclo[19.11.1.15,13.02,20.04,18.06,11.025,33.027,32.017,34]tetratriaconta-2(20),3,6,8,10,13,15,17(34),18,21(33),22,24,27,29,31-pentadecaene-12,26-dione
CID 168832329
4-(N-[5-(4-cyano-N-(4-cyanophenyl)anilino)-8-azahexacyclo[13.7.1.02,7.08,23.09,14.016,21]tricosa-1(23),2(7),3,5,9,11,13,15,17,19,21-undecaen-18-yl]-4-isocyanoanilino)benzonitrile
CID 156625981
4-[10-[4-(11-isocyano-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8(13),9,11,15,17,19-decaen-5-yl)phenyl]anthracen-9-yl]benzonitrile
CID 58038280
5-[4-(8,14-dioxo-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaen-5-yl)naphthalen-1-yl]-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene-8,14-dione
CID 164707244
4-[7-(4-isocyanophenyl)-9-naphthalen-1-ylcarbazol-2-yl]benzonitrile
CID 164784541
4-[4-(4-isocyanophenyl)-6-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]-2-pyridinyl]benzonitrile
CID 140775805
10-(3,5-diphenylphenyl)-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13(18),14,16-nonaene-4,16-dicarbonitrile
CID 164529050

Frequently Asked Questions

What is the IUPAC name of 4-[25-(4-isocyanophenyl)-12,18,22,28-tetraoxo-1,5-diazanonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2(21),3,6,8,10,13(36),14,16,19,23,25,27(35),29,31,33-pentadecaen-15-yl]benzonitrile?
The IUPAC name of 4-[25-(4-isocyanophenyl)-12,18,22,28-tetraoxo-1,5-diazanonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2(21),3,6,8,10,13(36),14,16,19,23,25,27(35),29,31,33-pentadecaen-15-yl]benzonitrile (CID 163416337) is 4-[25-(4-isocyanophenyl)-12,18,22,28-tetraoxo-1,5-diazanonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2(21),3,6,8,10,13(36),14,16,19,23,25,27(35),29,31,33-pentadecaen-15-yl]benzonitrile.
What is the SMILES notation for 4-[25-(4-isocyanophenyl)-12,18,22,28-tetraoxo-1,5-diazanonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2(21),3,6,8,10,13(36),14,16,19,23,25,27(35),29,31,33-pentadecaen-15-yl]benzonitrile?
The canonical SMILES for 4-[25-(4-isocyanophenyl)-12,18,22,28-tetraoxo-1,5-diazanonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2(21),3,6,8,10,13(36),14,16,19,23,25,27(35),29,31,33-pentadecaen-15-yl]benzonitrile is [C-]#[N+]c1ccc(-c2cc3c(=O)c4ccccc4n4c5cc6c(cc5c(=O)c(c2)c34)c(=O)c2cc(-c3ccc(C#N)cc3)cc3c(=O)c4ccccc4n6c32)cc1.
What is the InChIKey of 4-[25-(4-isocyanophenyl)-12,18,22,28-tetraoxo-1,5-diazanonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2(21),3,6,8,10,13(36),14,16,19,23,25,27(35),29,31,33-pentadecaen-15-yl]benzonitrile?
The InChIKey is SRBHRUSGVVGAAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H22N4O4/c1-50-30-16-14-27(15-17-30)29-19-36-44-38(21-29)48(56)34-22-33-41(23-42(34)52(44)40-9-5-3-7-32(40)46(36)54)51-39-8-4-2-6-31(39)45(53)35-18-28(20-37(43(35)51)47(33)55)26-12-10-25(24-49)11-13-26/h2-23H.
What are the key properties of 4-[25-(4-isocyanophenyl)-12,18,22,28-tetraoxo-1,5-diazanonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2(21),3,6,8,10,13(36),14,16,19,23,25,27(35),29,31,33-pentadecaen-15-yl]benzonitrile?
4-[25-(4-isocyanophenyl)-12,18,22,28-tetraoxo-1,5-diazanonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2(21),3,6,8,10,13(36),14,16,19,23,25,27(35),29,31,33-pentadecaen-15-yl]benzonitrile has a molecular weight of 718.73 g/mol, XLogP of 9.18, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[25-(4-isocyanophenyl)-12,18,22,28-tetraoxo-1,5-diazanonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2(21),3,6,8,10,13(36),14,16,19,23,25,27(35),29,31,33-pentadecaen-15-yl]benzonitrile is sourced from PubChem (CID 163416337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).