24-tert-butyl-6,14-bis(2,6-dimethylphenyl)-3,17-bis(4-methylphenyl)-3,17-diazaheptacyclo[20.6.2.12,18.04,9.011,16.019,29.026,30]hentriaconta-1(29),2(31),4(9),5,7,11(16),12,14,18,20,22(30),23,25,27-tetradecaene

C63H56N2 — CID 130277548

IUPAC24-tert-butyl-6,14-bis(2,6-dimethylphenyl)-3,17-bis(4-methylphenyl)-3,17-diazaheptacyclo[20.6.2.12,18.04,9.011,16.019,29.026,30]hentriaconta-1(29),2(31),4(9),5,7,11(16),12,14,18,20,22(30),23,25,27-tetradecaene
SMILESCc1ccc(N2c3cc(-c4c(C)cccc4C)ccc3Cc3ccc(-c4c(C)cccc4C)cc3N(c3ccc(C)cc3)c3cc2c2ccc4cc(C(C)(C)C)cc5ccc3c2c45)cc1
InChIInChI=1S/C63H56N2/c1-38-16-26-51(27-17-38)64-55-35-48(59-40(3)12-10-13-41(59)4)22-20-44(55)32-45-21-23-49(60-42(5)14-11-15-43(60)6)36-56(45)65(52-28-18-39(2)19-29-52)58-37-57(64)53-30-24-46-33-50(63(7,8)9)34-47-25-31-54(58)62(53)61(46)47/h10-31,33-37H,32H2,1-9H3
InChIKeyIFAGUPLTWCVHPS-UHFFFAOYSA-N
MW841.15 g/mol
LogP17.91
Rot. Bonds4

About 24-tert-butyl-6,14-bis(2,6-dimethylphenyl)-3,17-bis(4-methylphenyl)-3,17-diazaheptacyclo[20.6.2.12,18.04,9.011,16.019,29.026,30]hentriaconta-1(29),2(31),4(9),5,7,11(16),12,14,18,20,22(30),23,25,27-tetradecaene

24-tert-butyl-6,14-bis(2,6-dimethylphenyl)-3,17-bis(4-methylphenyl)-3,17-diazaheptacyclo[20.6.2.12,18.04,9.011,16.019,29.026,30]hentriaconta-1(29),2(31),4(9),5,7,11(16),12,14,18,20,22(30),23,25,27-tetradecaene (PubChem CID 130277548) has the molecular formula C63H56N2 and a molecular weight of 841.15 g/mol. Its IUPAC name is 24-tert-butyl-6,14-bis(2,6-dimethylphenyl)-3,17-bis(4-methylphenyl)-3,17-diazaheptacyclo[20.6.2.12,18.04,9.011,16.019,29.026,30]hentriaconta-1(29),2(31),4(9),5,7,11(16),12,14,18,20,22(30),23,25,27-tetradecaene.

Molecular Properties

Compound Name24-tert-butyl-6,14-bis(2,6-dimethylphenyl)-3,17-bis(4-methylphenyl)-3,17-diazaheptacyclo[20.6.2.12,18.04,9.011,16.019,29.026,30]hentriaconta-1(29),2(31),4(9),5,7,11(16),12,14,18,20,22(30),23,25,27-tetradecaene
PubChem CID130277548
Molecular FormulaC63H56N2
Molecular Weight841.15 g/mol
Exact Mass840.44
IUPAC Name24-tert-butyl-6,14-bis(2,6-dimethylphenyl)-3,17-bis(4-methylphenyl)-3,17-diazaheptacyclo[20.6.2.12,18.04,9.011,16.019,29.026,30]hentriaconta-1(29),2(31),4(9),5,7,11(16),12,14,18,20,22(30),23,25,27-tetradecaene
SMILESCc1ccc(N2c3cc(-c4c(C)cccc4C)ccc3Cc3ccc(-c4c(C)cccc4C)cc3N(c3ccc(C)cc3)c3cc2c2ccc4cc(C(C)(C)C)cc5ccc3c2c45)cc1
InChIInChI=1S/C63H56N2/c1-38-16-26-51(27-17-38)64-55-35-48(59-40(3)12-10-13-41(59)4)22-20-44(55)32-45-21-23-49(60-42(5)14-11-15-43(60)6)36-56(45)65(52-28-18-39(2)19-29-52)58-37-57(64)53-30-24-46-33-50(63(7,8)9)34-47-25-31-54(58)62(53)61(46)47/h10-31,33-37H,32H2,1-9H3
InChIKeyIFAGUPLTWCVHPS-UHFFFAOYSA-N
XLogP17.91
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms65
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500841.15
LogP ≤ 517.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 24-tert-butyl-6,14-bis(2,6-dimethylphenyl)-3,17-bis(4-methylphenyl)-3,17-diazaheptacyclo[20.6.2.12,18.04,9.011,16.019,29.026,30]hentriaconta-1(29),2(31),4(9),5,7,11(16),12,14,18,20,22(30),23,25,27-tetradecaene with MolForge

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Related Compounds

4-[14-(4-aminophenyl)-24-tert-butyl-3,17-bis(2-methylphenyl)-3,17-diazaheptacyclo[20.6.2.12,18.04,9.011,16.019,29.026,30]hentriaconta-1(29),2(31),4(9),5,7,11(16),12,14,18,20,22(30),23,25,27-tetradecaen-6-yl]benzonitrile
CID 130255816
[2-[22-tert-butyl-9-(4-methylphenyl)-15-[2-(trimethyl-λ4-sulfanyl)phenyl]-3,9,15-triazaheptacyclo[18.6.2.12,16.14,8.110,14.017,27.024,28]hentriaconta-1(27),2(29),4,6,8(31),10(30),11,13,16,18,20(28),21,23,25-tetradecaen-3-yl]phenyl]-trimethyl-λ4-sulfane
CID 139393556
22-tert-butyl-9-(4-methylphenyl)-6,12-diphenyl-3,15-bis(2-phenylphenyl)-3,9,15-triazaheptacyclo[18.6.2.12,16.14,8.110,14.017,27.024,28]hentriaconta-1(27),2(29),4,6,8(31),10(30),11,13,16,18,20(28),21,23,25-tetradecaene
CID 121324755
7-tert-butyl-1-N,3-N-bis(2,5-dimethylphenyl)-1-N,3-N-bis[5-(2,6-dimethylphenyl)-2-methylphenyl]pyrene-1,3-diamine
CID 129062939
7-tert-butyl-1,3-dimethylpyrene
CID 10446723
22-tert-butyl-9-(4-methylphenyl)-3,15-bis(2,3,4,5,6-pentamethylphenyl)-3,9,15-triazaheptacyclo[18.6.2.12,16.14,8.110,14.017,27.024,28]hentriaconta-1(27),2(29),4,6,8(31),11,13,16,18,20(28),21,23,25-tridecaene
CID 144730467
7-tert-butyl-1-N,3-N-bis(3-cyclohexylphenyl)-1-N,3-N-bis[5-(2,6-dimethylphenyl)-2-methylphenyl]pyrene-1,3-diamine
CID 129062920
23-tert-butyl-3,16-bis(2-methylphenyl)-9-(10-phenylanthracen-9-yl)-3,9-diazaheptacyclo[19.6.2.12,17.14,8.110,14.018,28.025,29]dotriaconta-1,4,6,8(32),10,12,14(31),17(30),18(28),19,21,23,25(29),26-tetradecaene
CID 123391651
7-tert-butyl-1-N,3-N-bis[5-(2,6-dimethylphenyl)-2-methylphenyl]-1-N-(2-methyl-5-phenylcyclohexa-2,4-dien-1-yl)-3-N-(2-methyl-5-phenylphenyl)pyrene-1,3-diamine
CID 130255800
4-[3-(N-[7-tert-butyl-3-(N-[5-(4-cyanophenyl)-2-methylphenyl]-2-methylanilino)pyren-1-yl]-2-methylanilino)-4-methylphenyl]benzonitrile
CID 129074143
11-(2,6-dimethylphenyl)-14-[6-[11-(2,6-dimethylphenyl)-17-phenyl-14-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),2,4,6,8(13),9,11,16,18-nonaen-14-yl]pyren-1-yl]-17-phenyl-14-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),2,4,6,8(13),9,11,16,18-nonaene
CID 146507739
3,9-bis(3,5-ditert-butylphenyl)-6-(2,6-dimethyl-4-phenylphenyl)-3,9-diaza-24-boraundecacyclo[28.6.2.211,14.14,24.02,25.010,23.012,21.013,18.027,37.034,38.08,39]hentetraconta-1,4,6,8(39),10,12(21),13(18),14,16,19,22,25,27(37),28,30(38),31,33,35,40-nonadecaene
CID 170670296

Frequently Asked Questions

What is the IUPAC name of 24-tert-butyl-6,14-bis(2,6-dimethylphenyl)-3,17-bis(4-methylphenyl)-3,17-diazaheptacyclo[20.6.2.12,18.04,9.011,16.019,29.026,30]hentriaconta-1(29),2(31),4(9),5,7,11(16),12,14,18,20,22(30),23,25,27-tetradecaene?
The IUPAC name of 24-tert-butyl-6,14-bis(2,6-dimethylphenyl)-3,17-bis(4-methylphenyl)-3,17-diazaheptacyclo[20.6.2.12,18.04,9.011,16.019,29.026,30]hentriaconta-1(29),2(31),4(9),5,7,11(16),12,14,18,20,22(30),23,25,27-tetradecaene (CID 130277548) is 24-tert-butyl-6,14-bis(2,6-dimethylphenyl)-3,17-bis(4-methylphenyl)-3,17-diazaheptacyclo[20.6.2.12,18.04,9.011,16.019,29.026,30]hentriaconta-1(29),2(31),4(9),5,7,11(16),12,14,18,20,22(30),23,25,27-tetradecaene.
What is the SMILES notation for 24-tert-butyl-6,14-bis(2,6-dimethylphenyl)-3,17-bis(4-methylphenyl)-3,17-diazaheptacyclo[20.6.2.12,18.04,9.011,16.019,29.026,30]hentriaconta-1(29),2(31),4(9),5,7,11(16),12,14,18,20,22(30),23,25,27-tetradecaene?
The canonical SMILES for 24-tert-butyl-6,14-bis(2,6-dimethylphenyl)-3,17-bis(4-methylphenyl)-3,17-diazaheptacyclo[20.6.2.12,18.04,9.011,16.019,29.026,30]hentriaconta-1(29),2(31),4(9),5,7,11(16),12,14,18,20,22(30),23,25,27-tetradecaene is Cc1ccc(N2c3cc(-c4c(C)cccc4C)ccc3Cc3ccc(-c4c(C)cccc4C)cc3N(c3ccc(C)cc3)c3cc2c2ccc4cc(C(C)(C)C)cc5ccc3c2c45)cc1.
What is the InChIKey of 24-tert-butyl-6,14-bis(2,6-dimethylphenyl)-3,17-bis(4-methylphenyl)-3,17-diazaheptacyclo[20.6.2.12,18.04,9.011,16.019,29.026,30]hentriaconta-1(29),2(31),4(9),5,7,11(16),12,14,18,20,22(30),23,25,27-tetradecaene?
The InChIKey is IFAGUPLTWCVHPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C63H56N2/c1-38-16-26-51(27-17-38)64-55-35-48(59-40(3)12-10-13-41(59)4)22-20-44(55)32-45-21-23-49(60-42(5)14-11-15-43(60)6)36-56(45)65(52-28-18-39(2)19-29-52)58-37-57(64)53-30-24-46-33-50(63(7,8)9)34-47-25-31-54(58)62(53)61(46)47/h10-31,33-37H,32H2,1-9H3.
What are the key properties of 24-tert-butyl-6,14-bis(2,6-dimethylphenyl)-3,17-bis(4-methylphenyl)-3,17-diazaheptacyclo[20.6.2.12,18.04,9.011,16.019,29.026,30]hentriaconta-1(29),2(31),4(9),5,7,11(16),12,14,18,20,22(30),23,25,27-tetradecaene?
24-tert-butyl-6,14-bis(2,6-dimethylphenyl)-3,17-bis(4-methylphenyl)-3,17-diazaheptacyclo[20.6.2.12,18.04,9.011,16.019,29.026,30]hentriaconta-1(29),2(31),4(9),5,7,11(16),12,14,18,20,22(30),23,25,27-tetradecaene has a molecular weight of 841.15 g/mol, XLogP of 17.91, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 24-tert-butyl-6,14-bis(2,6-dimethylphenyl)-3,17-bis(4-methylphenyl)-3,17-diazaheptacyclo[20.6.2.12,18.04,9.011,16.019,29.026,30]hentriaconta-1(29),2(31),4(9),5,7,11(16),12,14,18,20,22(30),23,25,27-tetradecaene is sourced from PubChem (CID 130277548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).