4-(N-[20-(N-(4-isocyanophenyl)anilino)-12-oxapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-4-yl]anilino)benzonitrile

C46H28N4O — CID 123546183

IUPAC4-(N-[20-(N-(4-isocyanophenyl)anilino)-12-oxapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-4-yl]anilino)benzonitrile
SMILES[C-]#[N+]c1ccc(N(c2ccccc2)c2cc3c4cc(N(c5ccccc5)c5ccc(C#N)cc5)c5ccccc5c4oc3c3ccccc23)cc1
InChIInChI=1S/C46H28N4O/c1-48-32-22-26-36(27-23-32)50(34-14-6-3-7-15-34)44-29-42-41-28-43(49(33-12-4-2-5-13-33)35-24-20-31(30-47)21-25-35)37-16-8-10-18-39(37)45(41)51-46(42)40-19-11-9-17-38(40)44/h2-29H
InChIKeyMDGJZWKOGJXBNR-UHFFFAOYSA-N
MW652.76 g/mol
LogP13.25
Rot. Bonds6

About 4-(N-[20-(N-(4-isocyanophenyl)anilino)-12-oxapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-4-yl]anilino)benzonitrile

4-(N-[20-(N-(4-isocyanophenyl)anilino)-12-oxapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-4-yl]anilino)benzonitrile (PubChem CID 123546183) has the molecular formula C46H28N4O and a molecular weight of 652.76 g/mol. Its IUPAC name is 4-(N-[20-(N-(4-isocyanophenyl)anilino)-12-oxapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-4-yl]anilino)benzonitrile.

Molecular Properties

Compound Name4-(N-[20-(N-(4-isocyanophenyl)anilino)-12-oxapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-4-yl]anilino)benzonitrile
PubChem CID123546183
Molecular FormulaC46H28N4O
Molecular Weight652.76 g/mol
Exact Mass652.23
IUPAC Name4-(N-[20-(N-(4-isocyanophenyl)anilino)-12-oxapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-4-yl]anilino)benzonitrile
SMILES[C-]#[N+]c1ccc(N(c2ccccc2)c2cc3c4cc(N(c5ccccc5)c5ccc(C#N)cc5)c5ccccc5c4oc3c3ccccc23)cc1
InChIInChI=1S/C46H28N4O/c1-48-32-22-26-36(27-23-32)50(34-14-6-3-7-15-34)44-29-42-41-28-43(49(33-12-4-2-5-13-33)35-24-20-31(30-47)21-25-35)37-16-8-10-18-39(37)45(41)51-46(42)40-19-11-9-17-38(40)44/h2-29H
InChIKeyMDGJZWKOGJXBNR-UHFFFAOYSA-N
XLogP13.25
TPSA47.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500652.76
LogP ≤ 513.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4-(N-[20-(N-(4-isocyanophenyl)anilino)-12-oxapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-4-yl]anilino)benzonitrile with MolForge

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Related Compounds

4-(N-[12-(N-(4-isocyanophenyl)anilino)chrysen-6-yl]anilino)benzonitrile
CID 58050641
4-(N-[15-(N-(4-isocyanophenyl)-4-methylanilino)-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]-4-methylanilino)benzonitrile
CID 123209918
4-(N-[12-(N-(4-isocyanophenyl)-4-propan-2-ylanilino)chrysen-6-yl]-4-propan-2-ylanilino)benzonitrile
CID 58050602
4-(4-cyano-N-[12-(4-cyano-N-(4-cyanophenyl)anilino)chrysen-6-yl]anilino)benzonitrile
CID 88561165
4-(N-[6-(N-(4-isocyanophenyl)anilino)-4,9-dimethylpyren-1-yl]anilino)benzonitrile
CID 58050698
4-(N-[5-(N-(4-isocyanophenyl)anilino)-7,7-dimethylbenzo[g]fluoren-9-yl]anilino)benzonitrile
CID 140722420
4-[dibenzofuran-4-yl-[10-(N-dibenzofuran-4-yl-4-isocyanoanilino)naphtho[2,1-b][1]benzothiol-5-yl]amino]benzonitrile
CID 123395631
4-(N-[3,8-dicyclopentyl-6-(N-(4-isocyanophenyl)anilino)pyren-1-yl]anilino)benzonitrile
CID 58050644
4-N,20-N-bis(2-methylphenyl)-4-N,20-N-bis(6-phenyldibenzofuran-4-yl)-12-oxapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene-4,20-diamine;4-[dibenzofuran-4-yl-[20-(N-dibenzofuran-4-yl-4-isocyanoanilino)-12-oxapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-4-yl]amino]benzonitrile;4-N,20-N-di(dibenzofuran-4-yl)-4-N,20-N-bis(4-fluorophenyl)-12-oxapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene-4,20-diamine;4-N,20-N-di(dibenzofuran-4-yl)-4-N-(4-methylphenyl)-20-N-(4-trimethylsilylphenyl)-12-oxapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene-4,20-diamine;4-N,20-N-diphenyl-4-N,20-N-bis(6-phenyldibenzofuran-4-yl)-12-oxapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene-4,20-diamine
CID 158992079
4-(N-[23-(N-(4-isocyanophenyl)anilino)-13,18-dioxaheptacyclo[15.11.0.02,14.03,12.05,10.019,28.021,26]octacosa-1(17),2(14),3(12),4,6,8,10,15,19(28),20,22,24,26-tridecaen-8-yl]anilino)benzonitrile
CID 155644742
9-N,15-N-bis(4-fluorophenyl)-9-N,15-N-diphenyl-12-oxapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene-9,15-diamine;9-N,15-N-bis(2-phenylphenyl)-9-N,15-N-bis(4-phenylphenyl)-12-oxapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene-9,15-diamine;4-(N-[15-(N-(4-isocyanophenyl)anilino)-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]anilino)benzonitrile;9-N,9-N,15-N,15-N-tetrakis(3-phenylphenyl)-12-oxapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene-9,15-diamine;9-N,9-N,15-N,15-N-tetrakis(4-phenylphenyl)-12-oxapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene-9,15-diamine
CID 157079507
4-N,20-N-diphenyl-4-N,20-N-bis(4-trimethylsilylphenyl)-12-oxapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene-4,20-diamine
CID 90263126

Frequently Asked Questions

What is the IUPAC name of 4-(N-[20-(N-(4-isocyanophenyl)anilino)-12-oxapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-4-yl]anilino)benzonitrile?
The IUPAC name of 4-(N-[20-(N-(4-isocyanophenyl)anilino)-12-oxapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-4-yl]anilino)benzonitrile (CID 123546183) is 4-(N-[20-(N-(4-isocyanophenyl)anilino)-12-oxapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-4-yl]anilino)benzonitrile.
What is the SMILES notation for 4-(N-[20-(N-(4-isocyanophenyl)anilino)-12-oxapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-4-yl]anilino)benzonitrile?
The canonical SMILES for 4-(N-[20-(N-(4-isocyanophenyl)anilino)-12-oxapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-4-yl]anilino)benzonitrile is [C-]#[N+]c1ccc(N(c2ccccc2)c2cc3c4cc(N(c5ccccc5)c5ccc(C#N)cc5)c5ccccc5c4oc3c3ccccc23)cc1.
What is the InChIKey of 4-(N-[20-(N-(4-isocyanophenyl)anilino)-12-oxapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-4-yl]anilino)benzonitrile?
The InChIKey is MDGJZWKOGJXBNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H28N4O/c1-48-32-22-26-36(27-23-32)50(34-14-6-3-7-15-34)44-29-42-41-28-43(49(33-12-4-2-5-13-33)35-24-20-31(30-47)21-25-35)37-16-8-10-18-39(37)45(41)51-46(42)40-19-11-9-17-38(40)44/h2-29H.
What are the key properties of 4-(N-[20-(N-(4-isocyanophenyl)anilino)-12-oxapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-4-yl]anilino)benzonitrile?
4-(N-[20-(N-(4-isocyanophenyl)anilino)-12-oxapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-4-yl]anilino)benzonitrile has a molecular weight of 652.76 g/mol, XLogP of 13.25, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(N-[20-(N-(4-isocyanophenyl)anilino)-12-oxapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-4-yl]anilino)benzonitrile is sourced from PubChem (CID 123546183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).