N,N-bis(4-tert-butylphenyl)-12,12-dimethylheptacyclo[11.11.1.02,11.03,8.04,23.017,25.019,24]pentacosa-1(25),2(11),3(8),4,6,9,13,15,17,19,21,23-dodecaen-18-amine

C47H43N — CID 176779983

IUPACN,N-bis(4-tert-butylphenyl)-12,12-dimethylheptacyclo[11.11.1.02,11.03,8.04,23.017,25.019,24]pentacosa-1(25),2(11),3(8),4,6,9,13,15,17,19,21,23-dodecaen-18-amine
SMILESCC(C)(C)c1ccc(N(c2ccc(C(C)(C)C)cc2)c2c3cccc4c3c3c5c(ccc6cccc(c7cccc2c73)c65)C4(C)C)cc1
InChIInChI=1S/C47H43N/c1-45(2,3)29-19-23-31(24-20-29)48(32-25-21-30(22-26-32)46(4,5)6)44-35-15-10-14-34-33-13-9-12-28-18-27-38-42(39(28)33)43(40(34)35)41-36(44)16-11-17-37(41)47(38,7)8/h9-27H,1-8H3
InChIKeyUDVXYZXEMFALAK-UHFFFAOYSA-N
MW621.87 g/mol
LogP13.59
Rot. Bonds3

About N,N-bis(4-tert-butylphenyl)-12,12-dimethylheptacyclo[11.11.1.02,11.03,8.04,23.017,25.019,24]pentacosa-1(25),2(11),3(8),4,6,9,13,15,17,19,21,23-dodecaen-18-amine

N,N-bis(4-tert-butylphenyl)-12,12-dimethylheptacyclo[11.11.1.02,11.03,8.04,23.017,25.019,24]pentacosa-1(25),2(11),3(8),4,6,9,13,15,17,19,21,23-dodecaen-18-amine (PubChem CID 176779983) has the molecular formula C47H43N and a molecular weight of 621.87 g/mol. Its IUPAC name is N,N-bis(4-tert-butylphenyl)-12,12-dimethylheptacyclo[11.11.1.02,11.03,8.04,23.017,25.019,24]pentacosa-1(25),2(11),3(8),4,6,9,13,15,17,19,21,23-dodecaen-18-amine.

Molecular Properties

Compound NameN,N-bis(4-tert-butylphenyl)-12,12-dimethylheptacyclo[11.11.1.02,11.03,8.04,23.017,25.019,24]pentacosa-1(25),2(11),3(8),4,6,9,13,15,17,19,21,23-dodecaen-18-amine
PubChem CID176779983
Molecular FormulaC47H43N
Molecular Weight621.87 g/mol
Exact Mass621.34
IUPAC NameN,N-bis(4-tert-butylphenyl)-12,12-dimethylheptacyclo[11.11.1.02,11.03,8.04,23.017,25.019,24]pentacosa-1(25),2(11),3(8),4,6,9,13,15,17,19,21,23-dodecaen-18-amine
SMILESCC(C)(C)c1ccc(N(c2ccc(C(C)(C)C)cc2)c2c3cccc4c3c3c5c(ccc6cccc(c7cccc2c73)c65)C4(C)C)cc1
InChIInChI=1S/C47H43N/c1-45(2,3)29-19-23-31(24-20-29)48(32-25-21-30(22-26-32)46(4,5)6)44-35-15-10-14-34-33-13-9-12-28-18-27-38-42(39(28)33)43(40(34)35)41-36(44)16-11-17-37(41)47(38,7)8/h9-27H,1-8H3
InChIKeyUDVXYZXEMFALAK-UHFFFAOYSA-N
XLogP13.59
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500621.87
LogP ≤ 513.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze N,N-bis(4-tert-butylphenyl)-12,12-dimethylheptacyclo[11.11.1.02,11.03,8.04,23.017,25.019,24]pentacosa-1(25),2(11),3(8),4,6,9,13,15,17,19,21,23-dodecaen-18-amine with MolForge

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Related Compounds

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CID 146497193
9-N,10-N-bis(4-tert-butylphenyl)-9-N,10-N-dinaphthalen-2-ylanthracene-9,10-diamine
CID 59133433
N-[4-(4-tert-butylphenyl)phenyl]-N-[1-[2-(9,9-dimethylfluoren-4-yl)phenyl]naphthalen-2-yl]-9,9-dimethylfluoren-3-amine
CID 168802263
N-(4-tert-butylphenyl)-N-[4-[7-[4-(4-tert-butyl-N-pyren-1-ylanilino)phenyl]-9,9-dimethylfluoren-2-yl]phenyl]pyren-1-amine
CID 58905963
8-[10-(4-tert-butyl-N-(4-tert-butylphenyl)anilino)anthracen-9-yl]pyren-1-amine
CID 171053181
N-[4-(4-tert-butylphenyl)phenyl]-N-[1-(9,9-dimethylfluoren-4-yl)naphthalen-2-yl]-11,11-dimethylbenzo[b]fluoren-3-amine
CID 168802268
N,N-bis(4-tert-butylphenyl)phenanthren-9-amine
CID 177481694
N-(4-tert-butylphenyl)-9,9,10,10-tetramethyl-N-phenylanthracen-2-amine
CID 167340397
N-(4-tert-butylphenyl)-9,9-dimethyl-N-phenylfluoren-3-amine
CID 167340405
10-N-(4-tert-butylphenyl)-9-N,9-N,10-N-tris(4-methylphenyl)anthracene-9,10-diamine
CID 126627134
N,N-bis(4-methylphenyl)hexacyclo[11.9.1.114,18.02,7.09,23.022,24]tetracosa-1(23),2,4,6,8,10,12,14,16,18(24),19,21-dodecaen-8-amine
CID 20733629
N-(4-tert-butylphenyl)-8,8,14,14,22,22-hexamethyl-N-naphthalen-2-yl-1-azahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15(20),16,18-nonaen-5-amine
CID 70892844

Frequently Asked Questions

What is the IUPAC name of N,N-bis(4-tert-butylphenyl)-12,12-dimethylheptacyclo[11.11.1.02,11.03,8.04,23.017,25.019,24]pentacosa-1(25),2(11),3(8),4,6,9,13,15,17,19,21,23-dodecaen-18-amine?
The IUPAC name of N,N-bis(4-tert-butylphenyl)-12,12-dimethylheptacyclo[11.11.1.02,11.03,8.04,23.017,25.019,24]pentacosa-1(25),2(11),3(8),4,6,9,13,15,17,19,21,23-dodecaen-18-amine (CID 176779983) is N,N-bis(4-tert-butylphenyl)-12,12-dimethylheptacyclo[11.11.1.02,11.03,8.04,23.017,25.019,24]pentacosa-1(25),2(11),3(8),4,6,9,13,15,17,19,21,23-dodecaen-18-amine.
What is the SMILES notation for N,N-bis(4-tert-butylphenyl)-12,12-dimethylheptacyclo[11.11.1.02,11.03,8.04,23.017,25.019,24]pentacosa-1(25),2(11),3(8),4,6,9,13,15,17,19,21,23-dodecaen-18-amine?
The canonical SMILES for N,N-bis(4-tert-butylphenyl)-12,12-dimethylheptacyclo[11.11.1.02,11.03,8.04,23.017,25.019,24]pentacosa-1(25),2(11),3(8),4,6,9,13,15,17,19,21,23-dodecaen-18-amine is CC(C)(C)c1ccc(N(c2ccc(C(C)(C)C)cc2)c2c3cccc4c3c3c5c(ccc6cccc(c7cccc2c73)c65)C4(C)C)cc1.
What is the InChIKey of N,N-bis(4-tert-butylphenyl)-12,12-dimethylheptacyclo[11.11.1.02,11.03,8.04,23.017,25.019,24]pentacosa-1(25),2(11),3(8),4,6,9,13,15,17,19,21,23-dodecaen-18-amine?
The InChIKey is UDVXYZXEMFALAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H43N/c1-45(2,3)29-19-23-31(24-20-29)48(32-25-21-30(22-26-32)46(4,5)6)44-35-15-10-14-34-33-13-9-12-28-18-27-38-42(39(28)33)43(40(34)35)41-36(44)16-11-17-37(41)47(38,7)8/h9-27H,1-8H3.
What are the key properties of N,N-bis(4-tert-butylphenyl)-12,12-dimethylheptacyclo[11.11.1.02,11.03,8.04,23.017,25.019,24]pentacosa-1(25),2(11),3(8),4,6,9,13,15,17,19,21,23-dodecaen-18-amine?
N,N-bis(4-tert-butylphenyl)-12,12-dimethylheptacyclo[11.11.1.02,11.03,8.04,23.017,25.019,24]pentacosa-1(25),2(11),3(8),4,6,9,13,15,17,19,21,23-dodecaen-18-amine has a molecular weight of 621.87 g/mol, XLogP of 13.59, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-bis(4-tert-butylphenyl)-12,12-dimethylheptacyclo[11.11.1.02,11.03,8.04,23.017,25.019,24]pentacosa-1(25),2(11),3(8),4,6,9,13,15,17,19,21,23-dodecaen-18-amine is sourced from PubChem (CID 176779983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).