N-(4-tert-butylphenyl)-12-[(4-tert-butylphenyl)-(3,4-dimethylphenyl)methyl]-N-(3,4-dimethylphenyl)-3-isocyanochrysen-6-amine

C56H54N2 — CID 161166677

IUPACN-(4-tert-butylphenyl)-12-[(4-tert-butylphenyl)-(3,4-dimethylphenyl)methyl]-N-(3,4-dimethylphenyl)-3-isocyanochrysen-6-amine
SMILES[C-]#[N+]c1ccc2c(C(c3ccc(C(C)(C)C)cc3)c3ccc(C)c(C)c3)cc3c4ccccc4c(N(c4ccc(C(C)(C)C)cc4)c4ccc(C)c(C)c4)cc3c2c1
InChIInChI=1S/C56H54N2/c1-35-16-18-40(30-37(35)3)54(39-19-21-41(22-20-39)55(5,6)7)52-33-50-46-14-12-13-15-48(46)53(34-51(50)49-32-43(57-11)25-29-47(49)52)58(45-26-17-36(2)38(4)31-45)44-27-23-42(24-28-44)56(8,9)10/h12-34,54H,1-10H3
InChIKeyBVBFICCODUXROF-UHFFFAOYSA-N
MW755.06 g/mol
LogP16.18
Rot. Bonds6

About N-(4-tert-butylphenyl)-12-[(4-tert-butylphenyl)-(3,4-dimethylphenyl)methyl]-N-(3,4-dimethylphenyl)-3-isocyanochrysen-6-amine

N-(4-tert-butylphenyl)-12-[(4-tert-butylphenyl)-(3,4-dimethylphenyl)methyl]-N-(3,4-dimethylphenyl)-3-isocyanochrysen-6-amine (PubChem CID 161166677) has the molecular formula C56H54N2 and a molecular weight of 755.06 g/mol. Its IUPAC name is N-(4-tert-butylphenyl)-12-[(4-tert-butylphenyl)-(3,4-dimethylphenyl)methyl]-N-(3,4-dimethylphenyl)-3-isocyanochrysen-6-amine.

Molecular Properties

Compound NameN-(4-tert-butylphenyl)-12-[(4-tert-butylphenyl)-(3,4-dimethylphenyl)methyl]-N-(3,4-dimethylphenyl)-3-isocyanochrysen-6-amine
PubChem CID161166677
Molecular FormulaC56H54N2
Molecular Weight755.06 g/mol
Exact Mass754.43
IUPAC NameN-(4-tert-butylphenyl)-12-[(4-tert-butylphenyl)-(3,4-dimethylphenyl)methyl]-N-(3,4-dimethylphenyl)-3-isocyanochrysen-6-amine
SMILES[C-]#[N+]c1ccc2c(C(c3ccc(C(C)(C)C)cc3)c3ccc(C)c(C)c3)cc3c4ccccc4c(N(c4ccc(C(C)(C)C)cc4)c4ccc(C)c(C)c4)cc3c2c1
InChIInChI=1S/C56H54N2/c1-35-16-18-40(30-37(35)3)54(39-19-21-41(22-20-39)55(5,6)7)52-33-50-46-14-12-13-15-48(46)53(34-51(50)49-32-43(57-11)25-29-47(49)52)58(45-26-17-36(2)38(4)31-45)44-27-23-42(24-28-44)56(8,9)10/h12-34,54H,1-10H3
InChIKeyBVBFICCODUXROF-UHFFFAOYSA-N
XLogP16.18
TPSA7.60 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500755.06
LogP ≤ 516.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

6-N,12-N-bis(4-tert-butylphenyl)-6-N,12-N-bis(3,4-dimethylphenyl)-3,9-di(propan-2-yl)chrysene-6,12-diamine
CID 59793019
N-(4-methylphenyl)-12-[(4-methylphenyl)-phenylmethyl]-N-phenylchrysen-6-amine
CID 139496392
N-(2,4-dimethylphenyl)-12-[(2,4-dimethylphenyl)-[4-[4-[4-(2,4,4-trimethylpentan-2-yl)phenyl]phenyl]phenyl]methyl]-N-[4-[4-[4-(2,4,4-trimethylpentan-2-yl)phenyl]phenyl]phenyl]chrysen-6-amine
CID 58239802
6-N,12-N-bis(3,4-dimethylphenyl)-6-N,12-N-dinaphthalen-2-ylchrysene-6,12-diamine
CID 59515013
N,N-bis(4-tert-butylphenyl)-3,4-dimethylaniline
CID 22630576
3-tert-butyl-6-N,12-N-bis(4-tert-butylphenyl)-6-N,12-N-bis(3,4-dimethylphenyl)chrysene-6,12-diamine;3-tert-butyl-6-N,12-N-bis(4-tert-butylphenyl)-6-N,12-N-bis(3-fluorophenyl)chrysene-6,12-diamine;3-tert-butyl-6-N,12-N-bis(4-tert-butylphenyl)-6-N,12-N-bis(4-phenylphenyl)chrysene-6,12-diamine;hexa-1,3,5-triyne
CID 159991309
4-(N-[12-(N-(4-isocyanophenyl)-4-propan-2-ylanilino)chrysen-6-yl]-4-propan-2-ylanilino)benzonitrile
CID 58050602
N,N-bis(4-tert-butylphenyl)phenanthren-9-amine
CID 177481694
18-[bis(4-tert-butylphenyl)methyl]-N,N-bis(4-tert-butylphenyl)octacyclo[12.12.2.12,6.115,19.011,27.024,28.010,30.023,29]triaconta-1(27),2,4,6,8,10(30),11,13,15,17,19,21,23(29),24(28),25-pentadecaen-5-amine
CID 59399037
2-tert-butyl-6-N,12-N-diphenyl-6-N,12-N-bis(4-propan-2-ylphenyl)chrysene-6,12-diamine;2-tert-butyl-6-N,12-N-diphenyl-6-N,12-N-bis(5,6,7,8-tetrahydronaphthalen-2-yl)chrysene-6,12-diamine;2-methyl-6-N,12-N-bis(3-methylphenyl)-6-N,12-N-diphenylchrysene-6,12-diamine;6-N,6-N,12-N,12-N-tetrakis(3,4-dimethylphenyl)-2,8-di(propan-2-yl)chrysene-6,12-diamine
CID 158150656
12-N,12-N-bis(3,4-dimethylphenyl)-2,3-dimethyl-6-N,6-N-bis(3,4,5-trimethylphenyl)chrysene-6,12-diamine;6-N,12-N-bis(3,4-dimethylphenyl)-2-methyl-6-N,12-N-bis(3,4,5-trimethylphenyl)chrysene-6,12-diamine;6-N,12-N-bis(3,4-dimethylphenyl)-2-propan-2-yl-6-N,12-N-bis(3,4,5-trimethylphenyl)chrysene-6,12-diamine;6-N,6-N,12-N,12-N-tetrakis(3,4-dimethylphenyl)-2,3,8,9-tetramethylchrysene-6,12-diamine
CID 159982516
12-N-(4-tert-butylphenyl)-6-N-(4-ethylphenyl)-6-N,12-N-diphenylchrysene-6,12-diamine
CID 90869700

Frequently Asked Questions

What is the IUPAC name of N-(4-tert-butylphenyl)-12-[(4-tert-butylphenyl)-(3,4-dimethylphenyl)methyl]-N-(3,4-dimethylphenyl)-3-isocyanochrysen-6-amine?
The IUPAC name of N-(4-tert-butylphenyl)-12-[(4-tert-butylphenyl)-(3,4-dimethylphenyl)methyl]-N-(3,4-dimethylphenyl)-3-isocyanochrysen-6-amine (CID 161166677) is N-(4-tert-butylphenyl)-12-[(4-tert-butylphenyl)-(3,4-dimethylphenyl)methyl]-N-(3,4-dimethylphenyl)-3-isocyanochrysen-6-amine.
What is the SMILES notation for N-(4-tert-butylphenyl)-12-[(4-tert-butylphenyl)-(3,4-dimethylphenyl)methyl]-N-(3,4-dimethylphenyl)-3-isocyanochrysen-6-amine?
The canonical SMILES for N-(4-tert-butylphenyl)-12-[(4-tert-butylphenyl)-(3,4-dimethylphenyl)methyl]-N-(3,4-dimethylphenyl)-3-isocyanochrysen-6-amine is [C-]#[N+]c1ccc2c(C(c3ccc(C(C)(C)C)cc3)c3ccc(C)c(C)c3)cc3c4ccccc4c(N(c4ccc(C(C)(C)C)cc4)c4ccc(C)c(C)c4)cc3c2c1.
What is the InChIKey of N-(4-tert-butylphenyl)-12-[(4-tert-butylphenyl)-(3,4-dimethylphenyl)methyl]-N-(3,4-dimethylphenyl)-3-isocyanochrysen-6-amine?
The InChIKey is BVBFICCODUXROF-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H54N2/c1-35-16-18-40(30-37(35)3)54(39-19-21-41(22-20-39)55(5,6)7)52-33-50-46-14-12-13-15-48(46)53(34-51(50)49-32-43(57-11)25-29-47(49)52)58(45-26-17-36(2)38(4)31-45)44-27-23-42(24-28-44)56(8,9)10/h12-34,54H,1-10H3.
What are the key properties of N-(4-tert-butylphenyl)-12-[(4-tert-butylphenyl)-(3,4-dimethylphenyl)methyl]-N-(3,4-dimethylphenyl)-3-isocyanochrysen-6-amine?
N-(4-tert-butylphenyl)-12-[(4-tert-butylphenyl)-(3,4-dimethylphenyl)methyl]-N-(3,4-dimethylphenyl)-3-isocyanochrysen-6-amine has a molecular weight of 755.06 g/mol, XLogP of 16.18, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-tert-butylphenyl)-12-[(4-tert-butylphenyl)-(3,4-dimethylphenyl)methyl]-N-(3,4-dimethylphenyl)-3-isocyanochrysen-6-amine is sourced from PubChem (CID 161166677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).