4-(N-[12-(N-(4-isocyanophenyl)anilino)chrysen-6-yl]anilino)benzonitrile

C44H28N4 — CID 58050641

IUPAC4-(N-[12-(N-(4-isocyanophenyl)anilino)chrysen-6-yl]anilino)benzonitrile
SMILES[C-]#[N+]c1ccc(N(c2ccccc2)c2cc3c4ccccc4c(N(c4ccccc4)c4ccc(C#N)cc4)cc3c3ccccc23)cc1
InChIInChI=1S/C44H28N4/c1-46-32-22-26-36(27-23-32)48(34-14-6-3-7-15-34)44-29-42-37-16-8-10-18-39(37)43(28-41(42)38-17-9-11-19-40(38)44)47(33-12-4-2-5-13-33)35-24-20-31(30-45)21-25-35/h2-29H
InChIKeyLKSQJNPERABCJK-UHFFFAOYSA-N
MW612.74 g/mol
LogP12.51
Rot. Bonds6

About 4-(N-[12-(N-(4-isocyanophenyl)anilino)chrysen-6-yl]anilino)benzonitrile

4-(N-[12-(N-(4-isocyanophenyl)anilino)chrysen-6-yl]anilino)benzonitrile (PubChem CID 58050641) has the molecular formula C44H28N4 and a molecular weight of 612.74 g/mol. Its IUPAC name is 4-(N-[12-(N-(4-isocyanophenyl)anilino)chrysen-6-yl]anilino)benzonitrile.

Molecular Properties

Compound Name4-(N-[12-(N-(4-isocyanophenyl)anilino)chrysen-6-yl]anilino)benzonitrile
PubChem CID58050641
Molecular FormulaC44H28N4
Molecular Weight612.74 g/mol
Exact Mass612.23
IUPAC Name4-(N-[12-(N-(4-isocyanophenyl)anilino)chrysen-6-yl]anilino)benzonitrile
SMILES[C-]#[N+]c1ccc(N(c2ccccc2)c2cc3c4ccccc4c(N(c4ccccc4)c4ccc(C#N)cc4)cc3c3ccccc23)cc1
InChIInChI=1S/C44H28N4/c1-46-32-22-26-36(27-23-32)48(34-14-6-3-7-15-34)44-29-42-37-16-8-10-18-39(37)43(28-41(42)38-17-9-11-19-40(38)44)47(33-12-4-2-5-13-33)35-24-20-31(30-45)21-25-35/h2-29H
InChIKeyLKSQJNPERABCJK-UHFFFAOYSA-N
XLogP12.51
TPSA34.63 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500612.74
LogP ≤ 512.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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
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-[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-[5-(N-(4-isocyanophenyl)anilino)-7,7-dimethylbenzo[g]fluoren-9-yl]anilino)benzonitrile
CID 140722420
22-isocyano-12,27-bis(N-phenylanilino)heptacyclo[16.12.0.03,16.04,9.010,15.019,24.025,30]triaconta-1(18),2,4(9),5,7,10(15),11,13,16,19(24),20,22,25(30),26,28-pentadecaene-7-carbonitrile
CID 140758187
4-(N-[3,8-dicyclopentyl-6-(N-(4-isocyanophenyl)anilino)pyren-1-yl]anilino)benzonitrile
CID 58050644
4-[12-(4-isocyanophenyl)chrysen-6-yl]benzonitrile
CID 89027091
4-(N-[17-(N-(4-isocyanophenyl)anilino)-8,23-bis(trimethylsilyl)-20-oxahexacyclo[11.11.1.02,11.05,10.014,19.021,25]pentacosa-1,3,5(10),6,8,11,13(25),14(19),15,17,21,23-dodecaen-4-yl]anilino)benzonitrile
CID 140886234
4-[4-(4-cyano-N-[4-(4-isocyanophenyl)phenyl]anilino)phenyl]benzonitrile
CID 169061616
4-(N-naphtho[1,2-b][1]benzothiol-5-ylanilino)benzonitrile
CID 90263471

Frequently Asked Questions

What is the IUPAC name of 4-(N-[12-(N-(4-isocyanophenyl)anilino)chrysen-6-yl]anilino)benzonitrile?
The IUPAC name of 4-(N-[12-(N-(4-isocyanophenyl)anilino)chrysen-6-yl]anilino)benzonitrile (CID 58050641) is 4-(N-[12-(N-(4-isocyanophenyl)anilino)chrysen-6-yl]anilino)benzonitrile.
What is the SMILES notation for 4-(N-[12-(N-(4-isocyanophenyl)anilino)chrysen-6-yl]anilino)benzonitrile?
The canonical SMILES for 4-(N-[12-(N-(4-isocyanophenyl)anilino)chrysen-6-yl]anilino)benzonitrile is [C-]#[N+]c1ccc(N(c2ccccc2)c2cc3c4ccccc4c(N(c4ccccc4)c4ccc(C#N)cc4)cc3c3ccccc23)cc1.
What is the InChIKey of 4-(N-[12-(N-(4-isocyanophenyl)anilino)chrysen-6-yl]anilino)benzonitrile?
The InChIKey is LKSQJNPERABCJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H28N4/c1-46-32-22-26-36(27-23-32)48(34-14-6-3-7-15-34)44-29-42-37-16-8-10-18-39(37)43(28-41(42)38-17-9-11-19-40(38)44)47(33-12-4-2-5-13-33)35-24-20-31(30-45)21-25-35/h2-29H.
What are the key properties of 4-(N-[12-(N-(4-isocyanophenyl)anilino)chrysen-6-yl]anilino)benzonitrile?
4-(N-[12-(N-(4-isocyanophenyl)anilino)chrysen-6-yl]anilino)benzonitrile has a molecular weight of 612.74 g/mol, XLogP of 12.51, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(N-[12-(N-(4-isocyanophenyl)anilino)chrysen-6-yl]anilino)benzonitrile is sourced from PubChem (CID 58050641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).