3,3-dimethyl-N,N-bis(3-methylphenyl)heptacyclo[15.12.0.02,10.04,9.011,16.018,23.024,29]nonacosa-1(17),2(10),4,6,8,11,13,15,18(23),19,21,24,26,28-tetradecaen-21-amine

C45H35N — CID 138727545

IUPAC3,3-dimethyl-N,N-bis(3-methylphenyl)heptacyclo[15.12.0.02,10.04,9.011,16.018,23.024,29]nonacosa-1(17),2(10),4,6,8,11,13,15,18(23),19,21,24,26,28-tetradecaen-21-amine
SMILESCc1cccc(N(c2cccc(C)c2)c2ccc3c(c2)c2ccccc2c2c4c(c5ccccc5c32)-c2ccccc2C4(C)C)c1
InChIInChI=1S/C45H35N/c1-28-13-11-15-30(25-28)46(31-16-12-14-29(2)26-31)32-23-24-37-39(27-32)33-17-5-6-18-34(33)43-41(37)35-19-7-8-20-36(35)42-38-21-9-10-22-40(38)45(3,4)44(42)43/h5-27H,1-4H3
InChIKeyDUZLGJVMIAQVEF-UHFFFAOYSA-N
MW589.78 g/mol
LogP12.69
Rot. Bonds3

About 3,3-dimethyl-N,N-bis(3-methylphenyl)heptacyclo[15.12.0.02,10.04,9.011,16.018,23.024,29]nonacosa-1(17),2(10),4,6,8,11,13,15,18(23),19,21,24,26,28-tetradecaen-21-amine

3,3-dimethyl-N,N-bis(3-methylphenyl)heptacyclo[15.12.0.02,10.04,9.011,16.018,23.024,29]nonacosa-1(17),2(10),4,6,8,11,13,15,18(23),19,21,24,26,28-tetradecaen-21-amine (PubChem CID 138727545) has the molecular formula C45H35N and a molecular weight of 589.78 g/mol. Its IUPAC name is 3,3-dimethyl-N,N-bis(3-methylphenyl)heptacyclo[15.12.0.02,10.04,9.011,16.018,23.024,29]nonacosa-1(17),2(10),4,6,8,11,13,15,18(23),19,21,24,26,28-tetradecaen-21-amine.

Molecular Properties

Compound Name3,3-dimethyl-N,N-bis(3-methylphenyl)heptacyclo[15.12.0.02,10.04,9.011,16.018,23.024,29]nonacosa-1(17),2(10),4,6,8,11,13,15,18(23),19,21,24,26,28-tetradecaen-21-amine
PubChem CID138727545
Molecular FormulaC45H35N
Molecular Weight589.78 g/mol
Exact Mass589.28
IUPAC Name3,3-dimethyl-N,N-bis(3-methylphenyl)heptacyclo[15.12.0.02,10.04,9.011,16.018,23.024,29]nonacosa-1(17),2(10),4,6,8,11,13,15,18(23),19,21,24,26,28-tetradecaen-21-amine
SMILESCc1cccc(N(c2cccc(C)c2)c2ccc3c(c2)c2ccccc2c2c4c(c5ccccc5c32)-c2ccccc2C4(C)C)c1
InChIInChI=1S/C45H35N/c1-28-13-11-15-30(25-28)46(31-16-12-14-29(2)26-31)32-23-24-37-39(27-32)33-17-5-6-18-34(33)43-41(37)35-19-7-8-20-36(35)42-38-21-9-10-22-40(38)45(3,4)44(42)43/h5-27H,1-4H3
InChIKeyDUZLGJVMIAQVEF-UHFFFAOYSA-N
XLogP12.69
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500589.78
LogP ≤ 512.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 3,3-dimethyl-N,N-bis(3-methylphenyl)heptacyclo[15.12.0.02,10.04,9.011,16.018,23.024,29]nonacosa-1(17),2(10),4,6,8,11,13,15,18(23),19,21,24,26,28-tetradecaen-21-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
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
5-N,18-N-bis(4-fluorophenyl)-21,21-dimethyl-5-N,18-N-diphenylpentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8,10,12,15(20),16,18-decaene-5,18-diamine
CID 88594481
N-(21,21-dimethyl-5-pentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8,10,12,15,17,19-decaenyl)-12,12-dimethyl-N-phenylpentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-7-amine
CID 130290704
N-[4-[4-[bis(9,9-dimethylfluoren-2-yl)amino]phenyl]phenyl]-N-(9,9-dimethylfluoren-2-yl)-9,9-dimethylfluoren-2-amine;4-N,4-N-bis[2,5-dimethyl-4-(N-(3-methylphenyl)anilino)phenyl]-2,5-dimethyl-1-N-(3-methylphenyl)-1-N-phenylbenzene-1,4-diamine;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;4-N,4-N,11-N,11-N,17-N,17-N,24-N,24-N-octakis-phenylhexacyclo[12.12.0.02,7.08,13.015,20.021,26]hexacosa-1,3,5,7,9,11,13,15(20),16,18,21(26),22,24-tridecaene-4,11,17,24-tetramine
CID 157412621
N-[4-(7,7-dimethylbenzo[a]phenalen-1-yl)phenyl]-N-(4-phenylphenyl)triphenylen-2-amine
CID 167232505
5-N,18-N-bis(4-methylphenyl)-5-N,18-N,21,21-tetraphenylpentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8,10,12,15(20),16,18-decaene-5,18-diamine
CID 88594459
5-N,5-N,18-N,18-N-tetrakis(4-methylphenyl)hexacyclo[12.12.0.02,7.08,13.015,20.021,26]hexacosa-1(14),2(7),3,5,8,10,12,15(20),16,18,21,23,25-tridecaene-5,18-diamine
CID 89010641
N-(9,9-diphenylfluoren-2-yl)-21,21-dimethyl-N-phenylpentacyclo[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 155298745
N-(4-methylphenyl)-20'-[3-(3-methyl-N-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),16,18,20,22-dodecaene]-5'-ylanilino)phenyl]-N-phenylspiro[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'-amine
CID 137494900
3,3,24,24-tetramethyl-6-N,21-N-diphenyl-6-N,21-N-bis(4-phenylphenyl)hexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4(9),5,7,11,13,15,18(23),19,21-undecaene-6,21-diamine
CID 59182237
N-(9,9-dimethylfluoren-2-yl)-8,8,14,14-tetramethyl-N-(3-methylphenyl)-1-azahexacyclo[11.7.1.02,7.03,19.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-5-amine
CID 70885603

Frequently Asked Questions

What is the IUPAC name of 3,3-dimethyl-N,N-bis(3-methylphenyl)heptacyclo[15.12.0.02,10.04,9.011,16.018,23.024,29]nonacosa-1(17),2(10),4,6,8,11,13,15,18(23),19,21,24,26,28-tetradecaen-21-amine?
The IUPAC name of 3,3-dimethyl-N,N-bis(3-methylphenyl)heptacyclo[15.12.0.02,10.04,9.011,16.018,23.024,29]nonacosa-1(17),2(10),4,6,8,11,13,15,18(23),19,21,24,26,28-tetradecaen-21-amine (CID 138727545) is 3,3-dimethyl-N,N-bis(3-methylphenyl)heptacyclo[15.12.0.02,10.04,9.011,16.018,23.024,29]nonacosa-1(17),2(10),4,6,8,11,13,15,18(23),19,21,24,26,28-tetradecaen-21-amine.
What is the SMILES notation for 3,3-dimethyl-N,N-bis(3-methylphenyl)heptacyclo[15.12.0.02,10.04,9.011,16.018,23.024,29]nonacosa-1(17),2(10),4,6,8,11,13,15,18(23),19,21,24,26,28-tetradecaen-21-amine?
The canonical SMILES for 3,3-dimethyl-N,N-bis(3-methylphenyl)heptacyclo[15.12.0.02,10.04,9.011,16.018,23.024,29]nonacosa-1(17),2(10),4,6,8,11,13,15,18(23),19,21,24,26,28-tetradecaen-21-amine is Cc1cccc(N(c2cccc(C)c2)c2ccc3c(c2)c2ccccc2c2c4c(c5ccccc5c32)-c2ccccc2C4(C)C)c1.
What is the InChIKey of 3,3-dimethyl-N,N-bis(3-methylphenyl)heptacyclo[15.12.0.02,10.04,9.011,16.018,23.024,29]nonacosa-1(17),2(10),4,6,8,11,13,15,18(23),19,21,24,26,28-tetradecaen-21-amine?
The InChIKey is DUZLGJVMIAQVEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H35N/c1-28-13-11-15-30(25-28)46(31-16-12-14-29(2)26-31)32-23-24-37-39(27-32)33-17-5-6-18-34(33)43-41(37)35-19-7-8-20-36(35)42-38-21-9-10-22-40(38)45(3,4)44(42)43/h5-27H,1-4H3.
What are the key properties of 3,3-dimethyl-N,N-bis(3-methylphenyl)heptacyclo[15.12.0.02,10.04,9.011,16.018,23.024,29]nonacosa-1(17),2(10),4,6,8,11,13,15,18(23),19,21,24,26,28-tetradecaen-21-amine?
3,3-dimethyl-N,N-bis(3-methylphenyl)heptacyclo[15.12.0.02,10.04,9.011,16.018,23.024,29]nonacosa-1(17),2(10),4,6,8,11,13,15,18(23),19,21,24,26,28-tetradecaen-21-amine has a molecular weight of 589.78 g/mol, XLogP of 12.69, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethyl-N,N-bis(3-methylphenyl)heptacyclo[15.12.0.02,10.04,9.011,16.018,23.024,29]nonacosa-1(17),2(10),4,6,8,11,13,15,18(23),19,21,24,26,28-tetradecaen-21-amine is sourced from PubChem (CID 138727545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).