25,25-dimethyl-N-phenyl-N-(3,4,5-trimethylphenyl)hexacyclo[12.11.0.02,7.08,13.015,24.018,23]pentacosa-1(14),2,4,6,8,10,12,15(24),16,18(23),19,21-dodecaen-20-amine

C42H35N — CID 121431553

IUPAC25,25-dimethyl-N-phenyl-N-(3,4,5-trimethylphenyl)hexacyclo[12.11.0.02,7.08,13.015,24.018,23]pentacosa-1(14),2,4,6,8,10,12,15(24),16,18(23),19,21-dodecaen-20-amine
SMILESCc1cc(N(c2ccccc2)c2ccc3c4c(ccc3c2)-c2c(c3ccccc3c3ccccc23)C4(C)C)cc(C)c1C
InChIInChI=1S/C42H35N/c1-26-23-32(24-27(2)28(26)3)43(30-13-7-6-8-14-30)31-20-22-33-29(25-31)19-21-38-39-36-17-11-9-15-34(36)35-16-10-12-18-37(35)41(39)42(4,5)40(33)38/h6-25H,1-5H3
InChIKeyRRBUVGILIUKIIC-UHFFFAOYSA-N
MW553.75 g/mol
LogP11.85
Rot. Bonds3

About 25,25-dimethyl-N-phenyl-N-(3,4,5-trimethylphenyl)hexacyclo[12.11.0.02,7.08,13.015,24.018,23]pentacosa-1(14),2,4,6,8,10,12,15(24),16,18(23),19,21-dodecaen-20-amine

25,25-dimethyl-N-phenyl-N-(3,4,5-trimethylphenyl)hexacyclo[12.11.0.02,7.08,13.015,24.018,23]pentacosa-1(14),2,4,6,8,10,12,15(24),16,18(23),19,21-dodecaen-20-amine (PubChem CID 121431553) has the molecular formula C42H35N and a molecular weight of 553.75 g/mol. Its IUPAC name is 25,25-dimethyl-N-phenyl-N-(3,4,5-trimethylphenyl)hexacyclo[12.11.0.02,7.08,13.015,24.018,23]pentacosa-1(14),2,4,6,8,10,12,15(24),16,18(23),19,21-dodecaen-20-amine.

Molecular Properties

Compound Name25,25-dimethyl-N-phenyl-N-(3,4,5-trimethylphenyl)hexacyclo[12.11.0.02,7.08,13.015,24.018,23]pentacosa-1(14),2,4,6,8,10,12,15(24),16,18(23),19,21-dodecaen-20-amine
PubChem CID121431553
Molecular FormulaC42H35N
Molecular Weight553.75 g/mol
Exact Mass553.28
IUPAC Name25,25-dimethyl-N-phenyl-N-(3,4,5-trimethylphenyl)hexacyclo[12.11.0.02,7.08,13.015,24.018,23]pentacosa-1(14),2,4,6,8,10,12,15(24),16,18(23),19,21-dodecaen-20-amine
SMILESCc1cc(N(c2ccccc2)c2ccc3c4c(ccc3c2)-c2c(c3ccccc3c3ccccc23)C4(C)C)cc(C)c1C
InChIInChI=1S/C42H35N/c1-26-23-32(24-27(2)28(26)3)43(30-13-7-6-8-14-30)31-20-22-33-29(25-31)19-21-38-39-36-17-11-9-15-34(36)35-16-10-12-18-37(35)41(39)42(4,5)40(33)38/h6-25H,1-5H3
InChIKeyRRBUVGILIUKIIC-UHFFFAOYSA-N
XLogP11.85
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500553.75
LogP ≤ 511.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 25,25-dimethyl-N-phenyl-N-(3,4,5-trimethylphenyl)hexacyclo[12.11.0.02,7.08,13.015,24.018,23]pentacosa-1(14),2,4,6,8,10,12,15(24),16,18(23),19,21-dodecaen-20-amine with MolForge

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Related Compounds

25,25-dimethyl-20-N-(3-methylphenyl)-5-N,5-N,20-N-triphenylhexacyclo[12.11.0.02,7.08,13.015,24.018,23]pentacosa-1(14),2(7),3,5,8,10,12,15(24),16,18(23),19,21-dodecaene-5,20-diamine
CID 121432675
5-N,20-N-bis(4-tert-butylphenyl)-25,25-dimethyl-5-N,20-N-diphenylhexacyclo[12.11.0.02,7.08,13.015,24.018,23]pentacosa-1(14),2(7),3,5,8,10,12,15(24),16,18(23),19,21-dodecaene-5,20-diamine
CID 121431201
N-(9,9-dimethylfluoren-2-yl)-25,25-dimethyl-N-phenylhexacyclo[12.11.0.02,7.08,13.015,24.018,23]pentacosa-1(14),2,4,6,8,10,12,15(24),16,18(23),19,21-dodecaen-20-amine
CID 121431565
5-N',20-N'-diphenyl-5-N',20-N'-bis(3,4,5-trimethylphenyl)spiro[fluorene-9,25'-hexacyclo[12.11.0.02,7.08,13.015,24.018,23]pentacosa-1(14),2(7),3,5,8,10,12,15(24),16,18(23),19,21-dodecaene]-5',20'-diamine
CID 137493831
N-(25,25-dimethyl-20-hexacyclo[12.11.0.02,7.08,13.015,24.018,23]pentacosa-1(14),2,4,6,8,10,12,15(24),16,18(23),19,21-dodecaenyl)-N-phenyldibenzofuran-2-amine
CID 121431585
N-(2-fluorophenyl)-25,25-dimethyl-N-phenylhexacyclo[12.11.0.02,7.08,13.015,24.018,23]pentacosa-1(14),2,4,6,8,10,12,15(24),16,18(23),19,21-dodecaen-20-amine
CID 121431582
5-N,5-N,20-N,20-N-tetrakis(4-tert-butylphenyl)-25,25-dimethylhexacyclo[12.11.0.02,7.08,13.015,24.018,23]pentacosa-1(14),2(7),3,5,8,10,12,15(24),16,18(23),19,21-dodecaene-5,20-diamine
CID 121431204
5-N,20-N-bis(2,4-diphenylphenyl)-25,25-dimethyl-5-N,20-N-diphenylhexacyclo[12.11.0.02,7.08,13.015,24.018,23]pentacosa-1(14),2(7),3,5,8,10,12,15(24),16,18(23),19,21-dodecaene-5,20-diamine
CID 121431217
N-(12,12-dimethyl-17-pentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3,5,7,9,14(19),15,17,20-decaenyl)-12,12-dimethyl-N-phenylpentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3,5,7,9,14(19),15,17,20-decaen-17-amine
CID 130289772
21,21-dimethyl-N,N-diphenylpentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaen-18-amine
CID 155298572
N,N-bis(25,25-dimethyl-20-hexacyclo[12.11.0.02,7.08,13.015,24.018,23]pentacosa-1(14),2,4,6,8,10,12,15(24),16,18(23),19,21-dodecaenyl)dibenzofuran-4-amine
CID 121431599
5-N',20-N'-bis(4-methylphenyl)-5-N',20-N'-diphenylspiro[fluorene-9,25'-hexacyclo[12.11.0.02,7.08,13.015,24.018,23]pentacosa-1(14),2(7),3,5,8,10,12,15(24),16,18(23),19,21-dodecaene]-5',20'-diamine
CID 137494022

Frequently Asked Questions

What is the IUPAC name of 25,25-dimethyl-N-phenyl-N-(3,4,5-trimethylphenyl)hexacyclo[12.11.0.02,7.08,13.015,24.018,23]pentacosa-1(14),2,4,6,8,10,12,15(24),16,18(23),19,21-dodecaen-20-amine?
The IUPAC name of 25,25-dimethyl-N-phenyl-N-(3,4,5-trimethylphenyl)hexacyclo[12.11.0.02,7.08,13.015,24.018,23]pentacosa-1(14),2,4,6,8,10,12,15(24),16,18(23),19,21-dodecaen-20-amine (CID 121431553) is 25,25-dimethyl-N-phenyl-N-(3,4,5-trimethylphenyl)hexacyclo[12.11.0.02,7.08,13.015,24.018,23]pentacosa-1(14),2,4,6,8,10,12,15(24),16,18(23),19,21-dodecaen-20-amine.
What is the SMILES notation for 25,25-dimethyl-N-phenyl-N-(3,4,5-trimethylphenyl)hexacyclo[12.11.0.02,7.08,13.015,24.018,23]pentacosa-1(14),2,4,6,8,10,12,15(24),16,18(23),19,21-dodecaen-20-amine?
The canonical SMILES for 25,25-dimethyl-N-phenyl-N-(3,4,5-trimethylphenyl)hexacyclo[12.11.0.02,7.08,13.015,24.018,23]pentacosa-1(14),2,4,6,8,10,12,15(24),16,18(23),19,21-dodecaen-20-amine is Cc1cc(N(c2ccccc2)c2ccc3c4c(ccc3c2)-c2c(c3ccccc3c3ccccc23)C4(C)C)cc(C)c1C.
What is the InChIKey of 25,25-dimethyl-N-phenyl-N-(3,4,5-trimethylphenyl)hexacyclo[12.11.0.02,7.08,13.015,24.018,23]pentacosa-1(14),2,4,6,8,10,12,15(24),16,18(23),19,21-dodecaen-20-amine?
The InChIKey is RRBUVGILIUKIIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H35N/c1-26-23-32(24-27(2)28(26)3)43(30-13-7-6-8-14-30)31-20-22-33-29(25-31)19-21-38-39-36-17-11-9-15-34(36)35-16-10-12-18-37(35)41(39)42(4,5)40(33)38/h6-25H,1-5H3.
What are the key properties of 25,25-dimethyl-N-phenyl-N-(3,4,5-trimethylphenyl)hexacyclo[12.11.0.02,7.08,13.015,24.018,23]pentacosa-1(14),2,4,6,8,10,12,15(24),16,18(23),19,21-dodecaen-20-amine?
25,25-dimethyl-N-phenyl-N-(3,4,5-trimethylphenyl)hexacyclo[12.11.0.02,7.08,13.015,24.018,23]pentacosa-1(14),2,4,6,8,10,12,15(24),16,18(23),19,21-dodecaen-20-amine has a molecular weight of 553.75 g/mol, XLogP of 11.85, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 25,25-dimethyl-N-phenyl-N-(3,4,5-trimethylphenyl)hexacyclo[12.11.0.02,7.08,13.015,24.018,23]pentacosa-1(14),2,4,6,8,10,12,15(24),16,18(23),19,21-dodecaen-20-amine is sourced from PubChem (CID 121431553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).