N-(3-tert-butylphenyl)-10-methyl-N,10-diphenylpentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14(19),15,17,20-decaen-15-amine

C44H37N — CID 168739829

IUPACN-(3-tert-butylphenyl)-10-methyl-N,10-diphenylpentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14(19),15,17,20-decaen-15-amine
SMILESCC(C)(C)c1cccc(N(c2ccccc2)c2cccc3ccc4cc5c(cc4c23)C(C)(c2ccccc2)c2ccccc2-5)c1
InChIInChI=1S/C44H37N/c1-43(2,3)33-18-14-21-35(28-33)45(34-19-9-6-10-20-34)41-24-13-15-30-25-26-31-27-38-36-22-11-12-23-39(36)44(4,32-16-7-5-8-17-32)40(38)29-37(31)42(30)41/h5-29H,1-4H3
InChIKeyIRZHRUZRITYAKS-UHFFFAOYSA-N
MW579.79 g/mol
LogP12.10
Rot. Bonds4

About N-(3-tert-butylphenyl)-10-methyl-N,10-diphenylpentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14(19),15,17,20-decaen-15-amine

N-(3-tert-butylphenyl)-10-methyl-N,10-diphenylpentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14(19),15,17,20-decaen-15-amine (PubChem CID 168739829) has the molecular formula C44H37N and a molecular weight of 579.79 g/mol. Its IUPAC name is N-(3-tert-butylphenyl)-10-methyl-N,10-diphenylpentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14(19),15,17,20-decaen-15-amine.

Molecular Properties

Compound NameN-(3-tert-butylphenyl)-10-methyl-N,10-diphenylpentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14(19),15,17,20-decaen-15-amine
PubChem CID168739829
Molecular FormulaC44H37N
Molecular Weight579.79 g/mol
Exact Mass579.29
IUPAC NameN-(3-tert-butylphenyl)-10-methyl-N,10-diphenylpentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14(19),15,17,20-decaen-15-amine
SMILESCC(C)(C)c1cccc(N(c2ccccc2)c2cccc3ccc4cc5c(cc4c23)C(C)(c2ccccc2)c2ccccc2-5)c1
InChIInChI=1S/C44H37N/c1-43(2,3)33-18-14-21-35(28-33)45(34-19-9-6-10-20-34)41-24-13-15-30-25-26-31-27-38-36-22-11-12-23-39(36)44(4,32-16-7-5-8-17-32)40(38)29-37(31)42(30)41/h5-29H,1-4H3
InChIKeyIRZHRUZRITYAKS-UHFFFAOYSA-N
XLogP12.10
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500579.79
LogP ≤ 512.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze N-(3-tert-butylphenyl)-10-methyl-N,10-diphenylpentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14(19),15,17,20-decaen-15-amine with MolForge

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Related Compounds

2-[8-(3,5-ditert-butylphenyl)naphthalen-1-yl]-N-[4-(9-methyl-9-phenylfluoren-2-yl)phenyl]-N-(3-phenanthren-1-ylphenyl)aniline
CID 170303557
N-[2-(7-tert-butyl-9,9-dimethylfluoren-4-yl)phenyl]-9-methyl-9-phenyl-N-(4-phenylphenyl)fluoren-2-amine
CID 170141356
N-[9,9-bis(3-tert-butylphenyl)fluoren-2-yl]-9-methyl-N-(9-methyl-9-phenylfluoren-2-yl)-9-phenylfluoren-2-amine
CID 171453113
9-methyl-N-(3-phenanthren-9-ylphenyl)-N-(4-phenanthren-9-ylphenyl)-9-phenylfluoren-4-amine
CID 142614739
7-N-(10,10-dimethyl-17-pentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14(19),15,17,20-decaenyl)-1-N,1-N,7-N-triphenylnaphthalene-1,7-diamine
CID 171052217
N-(9,9-diphenylfluoren-2-yl)-N-(9-methyl-9-phenylfluoren-4-yl)phenanthren-2-amine
CID 171453718
N-(9-methyl-9-phenylfluoren-3-yl)-N-(9-methyl-9-phenylfluoren-4-yl)triphenylen-2-amine
CID 171453417
N-[2-[8-(3,5-ditert-butylphenyl)naphthalen-1-yl]phenyl]-N-[4-(9,9-dimethylfluoren-2-yl)phenyl]-9-methyl-9-phenylfluoren-2-amine
CID 170303978
2-(9-methyl-9-phenylfluoren-2-yl)-N-[4-(9-methyl-9-phenylfluoren-2-yl)phenyl]-N-(3-naphthalen-2-ylphenyl)aniline
CID 171453283
9-methyl-N-(9-methyl-9-phenylfluoren-4-yl)-N-naphthalen-1-yl-9-phenylfluoren-3-amine
CID 171453734
N-(9-methyl-9-phenylfluoren-2-yl)-N-(9-methyl-9-phenylfluoren-4-yl)phenanthren-9-amine
CID 171453614
N-(9-methyl-9-phenylfluoren-2-yl)-N-phenanthren-1-yl-9,10-diphenylphenanthren-2-amine
CID 169062329

Frequently Asked Questions

What is the IUPAC name of N-(3-tert-butylphenyl)-10-methyl-N,10-diphenylpentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14(19),15,17,20-decaen-15-amine?
The IUPAC name of N-(3-tert-butylphenyl)-10-methyl-N,10-diphenylpentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14(19),15,17,20-decaen-15-amine (CID 168739829) is N-(3-tert-butylphenyl)-10-methyl-N,10-diphenylpentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14(19),15,17,20-decaen-15-amine.
What is the SMILES notation for N-(3-tert-butylphenyl)-10-methyl-N,10-diphenylpentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14(19),15,17,20-decaen-15-amine?
The canonical SMILES for N-(3-tert-butylphenyl)-10-methyl-N,10-diphenylpentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14(19),15,17,20-decaen-15-amine is CC(C)(C)c1cccc(N(c2ccccc2)c2cccc3ccc4cc5c(cc4c23)C(C)(c2ccccc2)c2ccccc2-5)c1.
What is the InChIKey of N-(3-tert-butylphenyl)-10-methyl-N,10-diphenylpentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14(19),15,17,20-decaen-15-amine?
The InChIKey is IRZHRUZRITYAKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H37N/c1-43(2,3)33-18-14-21-35(28-33)45(34-19-9-6-10-20-34)41-24-13-15-30-25-26-31-27-38-36-22-11-12-23-39(36)44(4,32-16-7-5-8-17-32)40(38)29-37(31)42(30)41/h5-29H,1-4H3.
What are the key properties of N-(3-tert-butylphenyl)-10-methyl-N,10-diphenylpentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14(19),15,17,20-decaen-15-amine?
N-(3-tert-butylphenyl)-10-methyl-N,10-diphenylpentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14(19),15,17,20-decaen-15-amine has a molecular weight of 579.79 g/mol, XLogP of 12.10, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-tert-butylphenyl)-10-methyl-N,10-diphenylpentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14(19),15,17,20-decaen-15-amine is sourced from PubChem (CID 168739829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).