N-(2-methylphenyl)-N-(3-methylphenyl)-13,20-diphenylpentacyclo[10.8.0.02,11.04,9.014,19]icosa-1(20),2(11),3,5,7,9,12,14,16,18-decaen-6-amine

C46H33N — CID 166032242

IUPACN-(2-methylphenyl)-N-(3-methylphenyl)-13,20-diphenylpentacyclo[10.8.0.02,11.04,9.014,19]icosa-1(20),2(11),3,5,7,9,12,14,16,18-decaen-6-amine
SMILESCc1cccc(N(c2ccc3cc4c(cc3c2)-c2c-4c(-c3ccccc3)c3ccccc3c2-c2ccccc2)c2ccccc2C)c1
InChIInChI=1S/C46H33N/c1-30-14-13-20-36(26-30)47(42-23-12-9-15-31(42)2)37-25-24-34-28-40-41(29-35(34)27-37)46-44(33-18-7-4-8-19-33)39-22-11-10-21-38(39)43(45(40)46)32-16-5-3-6-17-32/h3-29H,1-2H3
InChIKeyBYQCIGHQUZTCFK-UHFFFAOYSA-N
MW599.78 g/mol
LogP13.06
Rot. Bonds5

About N-(2-methylphenyl)-N-(3-methylphenyl)-13,20-diphenylpentacyclo[10.8.0.02,11.04,9.014,19]icosa-1(20),2(11),3,5,7,9,12,14,16,18-decaen-6-amine

N-(2-methylphenyl)-N-(3-methylphenyl)-13,20-diphenylpentacyclo[10.8.0.02,11.04,9.014,19]icosa-1(20),2(11),3,5,7,9,12,14,16,18-decaen-6-amine (PubChem CID 166032242) has the molecular formula C46H33N and a molecular weight of 599.78 g/mol. Its IUPAC name is N-(2-methylphenyl)-N-(3-methylphenyl)-13,20-diphenylpentacyclo[10.8.0.02,11.04,9.014,19]icosa-1(20),2(11),3,5,7,9,12,14,16,18-decaen-6-amine.

Molecular Properties

Compound NameN-(2-methylphenyl)-N-(3-methylphenyl)-13,20-diphenylpentacyclo[10.8.0.02,11.04,9.014,19]icosa-1(20),2(11),3,5,7,9,12,14,16,18-decaen-6-amine
PubChem CID166032242
Molecular FormulaC46H33N
Molecular Weight599.78 g/mol
Exact Mass599.26
IUPAC NameN-(2-methylphenyl)-N-(3-methylphenyl)-13,20-diphenylpentacyclo[10.8.0.02,11.04,9.014,19]icosa-1(20),2(11),3,5,7,9,12,14,16,18-decaen-6-amine
SMILESCc1cccc(N(c2ccc3cc4c(cc3c2)-c2c-4c(-c3ccccc3)c3ccccc3c2-c2ccccc2)c2ccccc2C)c1
InChIInChI=1S/C46H33N/c1-30-14-13-20-36(26-30)47(42-23-12-9-15-31(42)2)37-25-24-34-28-40-41(29-35(34)27-37)46-44(33-18-7-4-8-19-33)39-22-11-10-21-38(39)43(45(40)46)32-16-5-3-6-17-32/h3-29H,1-2H3
InChIKeyBYQCIGHQUZTCFK-UHFFFAOYSA-N
XLogP13.06
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500599.78
LogP ≤ 513.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze N-(2-methylphenyl)-N-(3-methylphenyl)-13,20-diphenylpentacyclo[10.8.0.02,11.04,9.014,19]icosa-1(20),2(11),3,5,7,9,12,14,16,18-decaen-6-amine with MolForge

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Related Compounds

N-(4-methylphenyl)-N-naphthalen-1-ylnaphthalen-1-amine;N-(2-methylphenyl)-N-phenylnaphthalen-1-amine;N-(2-methylphenyl)-N-phenylnaphthalen-2-amine;N-(3-methylphenyl)-N-phenylnaphthalen-1-amine;N-(3-methylphenyl)-N-phenylnaphthalen-2-amine;N-(4-methylphenyl)-N-phenylnaphthalen-2-amine
CID 158492638
6-N,16-N-bis(2-methylphenyl)-6-N,16-N-bis(4-phenylphenyl)pentacyclo[10.8.0.02,11.04,9.014,19]icosa-1(12),2(11),3,5,7,9,13,15,17,19-decaene-6,16-diamine
CID 166031866
N-(2,6-dimethylphenyl)-13,20-diphenyl-N-(3-propan-2-ylphenyl)pentacyclo[10.8.0.02,11.04,9.014,19]icosa-1(20),2(11),3,5,7,9,12,14,16,18-decaen-6-amine
CID 166033083
13,20-diphenyl-N-(3-phenylphenyl)-N-(4-phenylphenyl)pentacyclo[10.8.0.02,11.04,9.014,19]icosa-1(20),2(11),3,5,7,9,12,14,16,18-decaen-6-amine
CID 166032727
1-N,6-N-bis(2-methylphenyl)-1-N,6-N-diphenylpyrene-1,6-diamine;1-N,6-N-bis(3-methylphenyl)-1-N,6-N-diphenylpyrene-1,6-diamine;1-N,1-N,6-N,6-N-tetraphenylpyrene-1,6-diamine
CID 165065666
N-(2,5-diphenylphenyl)-N,13,20-triphenylpentacyclo[10.8.0.02,11.04,9.014,19]icosa-1(20),2(11),3,5,7,9,12,14,16,18-decaen-6-amine
CID 166031902
1-N-[4-[4-(N-[4-(3-methyl-N-(3-methylphenyl)anilino)phenyl]anilino)phenyl]phenyl]-4-N,4-N-bis(3-methylphenyl)-1-N-phenylbenzene-1,4-diamine;N-[4-[4-(N-naphthalen-1-ylanilino)phenyl]phenyl]-N-phenylnaphthalen-1-amine;4-N-naphthalen-2-yl-1-N,1-N-bis[4-(N-naphthalen-2-ylanilino)phenyl]-4-N-phenylbenzene-1,4-diamine
CID 160638191
N-[4-[4-[4-(3-methyl-N-naphthalen-2-ylanilino)phenyl]phenyl]phenyl]-N-(3-methylphenyl)naphthalen-2-amine;N-[4-[4-[4-(N-naphthalen-2-ylanilino)phenyl]phenyl]phenyl]-N-phenylnaphthalen-2-amine;N-[4-[4-[4-(N-naphthalen-1-yl-4-phenylanilino)phenyl]phenyl]phenyl]-N-(4-phenylphenyl)naphthalen-1-amine;N-[4-[4-[4-(N-naphthalen-2-yl-4-phenylanilino)phenyl]phenyl]phenyl]-N-(4-phenylphenyl)naphthalen-2-amine
CID 157153333
N-(4,11-diphenyl-19-hexacyclo[12.10.0.03,12.05,10.015,24.017,22]tetracosa-1,3,5,7,9,11,13,15(24),16,18,20,22-dodecaenyl)-N-(2-methylphenyl)dibenzofuran-4-amine
CID 166031701
8-N,23-N-bis(2-methylphenyl)-8-N,23-N-bis(3-methylphenyl)-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-tridecaene-8,23-diamine
CID 155362774
6-N,18-N-bis(2-methylphenyl)-6-N,18-N-bis(6-phenyldibenzofuran-4-yl)-12-oxapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene-6,18-diamine;6-N,18-N-bis(3-methylphenyl)-6-N,18-N-bis(6-phenyldibenzofuran-4-yl)-12-oxapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene-6,18-diamine;6-N,18-N-bis(4-methylphenyl)-6-N,18-N-bis(6-phenyldibenzofuran-4-yl)-12-oxapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene-6,18-diamine;6-N,18-N-diphenyl-6-N,18-N-bis(6-phenyldibenzofuran-4-yl)-12-oxapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene-6,18-diamine
CID 160711272
N-(5-tert-butyl-2-methylphenyl)-N-(3-tert-butylphenyl)-4,11-diphenylhexacyclo[12.10.0.03,12.05,10.015,24.017,22]tetracosa-1,3,5,7,9,11,13,15(24),16,18,20,22-dodecaen-19-amine
CID 166032942

Frequently Asked Questions

What is the IUPAC name of N-(2-methylphenyl)-N-(3-methylphenyl)-13,20-diphenylpentacyclo[10.8.0.02,11.04,9.014,19]icosa-1(20),2(11),3,5,7,9,12,14,16,18-decaen-6-amine?
The IUPAC name of N-(2-methylphenyl)-N-(3-methylphenyl)-13,20-diphenylpentacyclo[10.8.0.02,11.04,9.014,19]icosa-1(20),2(11),3,5,7,9,12,14,16,18-decaen-6-amine (CID 166032242) is N-(2-methylphenyl)-N-(3-methylphenyl)-13,20-diphenylpentacyclo[10.8.0.02,11.04,9.014,19]icosa-1(20),2(11),3,5,7,9,12,14,16,18-decaen-6-amine.
What is the SMILES notation for N-(2-methylphenyl)-N-(3-methylphenyl)-13,20-diphenylpentacyclo[10.8.0.02,11.04,9.014,19]icosa-1(20),2(11),3,5,7,9,12,14,16,18-decaen-6-amine?
The canonical SMILES for N-(2-methylphenyl)-N-(3-methylphenyl)-13,20-diphenylpentacyclo[10.8.0.02,11.04,9.014,19]icosa-1(20),2(11),3,5,7,9,12,14,16,18-decaen-6-amine is Cc1cccc(N(c2ccc3cc4c(cc3c2)-c2c-4c(-c3ccccc3)c3ccccc3c2-c2ccccc2)c2ccccc2C)c1.
What is the InChIKey of N-(2-methylphenyl)-N-(3-methylphenyl)-13,20-diphenylpentacyclo[10.8.0.02,11.04,9.014,19]icosa-1(20),2(11),3,5,7,9,12,14,16,18-decaen-6-amine?
The InChIKey is BYQCIGHQUZTCFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H33N/c1-30-14-13-20-36(26-30)47(42-23-12-9-15-31(42)2)37-25-24-34-28-40-41(29-35(34)27-37)46-44(33-18-7-4-8-19-33)39-22-11-10-21-38(39)43(45(40)46)32-16-5-3-6-17-32/h3-29H,1-2H3.
What are the key properties of N-(2-methylphenyl)-N-(3-methylphenyl)-13,20-diphenylpentacyclo[10.8.0.02,11.04,9.014,19]icosa-1(20),2(11),3,5,7,9,12,14,16,18-decaen-6-amine?
N-(2-methylphenyl)-N-(3-methylphenyl)-13,20-diphenylpentacyclo[10.8.0.02,11.04,9.014,19]icosa-1(20),2(11),3,5,7,9,12,14,16,18-decaen-6-amine has a molecular weight of 599.78 g/mol, XLogP of 13.06, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-methylphenyl)-N-(3-methylphenyl)-13,20-diphenylpentacyclo[10.8.0.02,11.04,9.014,19]icosa-1(20),2(11),3,5,7,9,12,14,16,18-decaen-6-amine is sourced from PubChem (CID 166032242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).