17,29-bis(4-tert-butylphenyl)-3-phenyl-3,23-diazanonacyclo[21.10.1.02,10.04,9.012,34.013,22.015,20.024,33.026,31]tetratriaconta-1,4,6,8,10,12(34),13(22),14,16,18,20,24(33),25,27,29,31-hexadecaene

C58H46N2 — CID 176726621

IUPAC17,29-bis(4-tert-butylphenyl)-3-phenyl-3,23-diazanonacyclo[21.10.1.02,10.04,9.012,34.013,22.015,20.024,33.026,31]tetratriaconta-1,4,6,8,10,12(34),13(22),14,16,18,20,24(33),25,27,29,31-hexadecaene
SMILESCC(C)(C)c1ccc(-c2ccc3cc4c(cc3c2)c2cc3c5ccccc5n(-c5ccccc5)c3c3c5cc6cc(-c7ccc(C(C)(C)C)cc7)ccc6cc5n4c23)cc1
InChIInChI=1S/C58H46N2/c1-57(2,3)43-24-20-35(21-25-43)37-16-18-39-32-52-47(30-41(39)28-37)49-34-48-46-14-10-11-15-51(46)59(45-12-8-7-9-13-45)55(48)54-50-31-42-29-38(36-22-26-44(27-23-36)58(4,5)6)17-19-40(42)33-53(50)60(52)56(49)54/h7-34H,1-6H3
InChIKeyIZSUBOWDIXDCJV-UHFFFAOYSA-N
MW771.02 g/mol
LogP16.17
Rot. Bonds3

About 17,29-bis(4-tert-butylphenyl)-3-phenyl-3,23-diazanonacyclo[21.10.1.02,10.04,9.012,34.013,22.015,20.024,33.026,31]tetratriaconta-1,4,6,8,10,12(34),13(22),14,16,18,20,24(33),25,27,29,31-hexadecaene

17,29-bis(4-tert-butylphenyl)-3-phenyl-3,23-diazanonacyclo[21.10.1.02,10.04,9.012,34.013,22.015,20.024,33.026,31]tetratriaconta-1,4,6,8,10,12(34),13(22),14,16,18,20,24(33),25,27,29,31-hexadecaene (PubChem CID 176726621) has the molecular formula C58H46N2 and a molecular weight of 771.02 g/mol. Its IUPAC name is 17,29-bis(4-tert-butylphenyl)-3-phenyl-3,23-diazanonacyclo[21.10.1.02,10.04,9.012,34.013,22.015,20.024,33.026,31]tetratriaconta-1,4,6,8,10,12(34),13(22),14,16,18,20,24(33),25,27,29,31-hexadecaene.

Molecular Properties

Compound Name17,29-bis(4-tert-butylphenyl)-3-phenyl-3,23-diazanonacyclo[21.10.1.02,10.04,9.012,34.013,22.015,20.024,33.026,31]tetratriaconta-1,4,6,8,10,12(34),13(22),14,16,18,20,24(33),25,27,29,31-hexadecaene
PubChem CID176726621
Molecular FormulaC58H46N2
Molecular Weight771.02 g/mol
Exact Mass770.37
IUPAC Name17,29-bis(4-tert-butylphenyl)-3-phenyl-3,23-diazanonacyclo[21.10.1.02,10.04,9.012,34.013,22.015,20.024,33.026,31]tetratriaconta-1,4,6,8,10,12(34),13(22),14,16,18,20,24(33),25,27,29,31-hexadecaene
SMILESCC(C)(C)c1ccc(-c2ccc3cc4c(cc3c2)c2cc3c5ccccc5n(-c5ccccc5)c3c3c5cc6cc(-c7ccc(C(C)(C)C)cc7)ccc6cc5n4c23)cc1
InChIInChI=1S/C58H46N2/c1-57(2,3)43-24-20-35(21-25-43)37-16-18-39-32-52-47(30-41(39)28-37)49-34-48-46-14-10-11-15-51(46)59(45-12-8-7-9-13-45)55(48)54-50-31-42-29-38(36-22-26-44(27-23-36)58(4,5)6)17-19-40(42)33-53(50)60(52)56(49)54/h7-34H,1-6H3
InChIKeyIZSUBOWDIXDCJV-UHFFFAOYSA-N
XLogP16.17
TPSA9.34 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500771.02
LogP ≤ 516.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 17,29-bis(4-tert-butylphenyl)-3-phenyl-3,23-diazanonacyclo[21.10.1.02,10.04,9.012,34.013,22.015,20.024,33.026,31]tetratriaconta-1,4,6,8,10,12(34),13(22),14,16,18,20,24(33),25,27,29,31-hexadecaene with MolForge

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Related Compounds

14-carbazol-9-yl-1-azaheptacyclo[14.10.1.02,11.04,9.012,27.017,26.019,24]heptacosa-2,4,6,8,10,12,14,16(27),17,19,21,23,25-tridecaene;14-(3,6-ditert-butylcarbazol-9-yl)-1-azaheptacyclo[14.10.1.02,11.04,9.012,27.017,26.019,24]heptacosa-2,4,6,8,10,12,14,16(27),17,19,21,23,25-tridecaene;14-(9-phenylcarbazol-2-yl)-1-azaheptacyclo[14.10.1.02,11.04,9.012,27.017,26.019,24]heptacosa-2,4,6,8,10,12,14,16(27),17,19,21,23,25-tridecaene
CID 161245283
15-[6-[3-(8,17-diazaheptacyclo[13.10.1.02,7.08,26.09,14.016,24.018,23]hexacosa-1(25),2,4,6,9,11,13,15(26),16(24),18,20,22-dodecaen-17-yl)quinoxalin-2-yl]-9-phenylcarbazol-2-yl]-3-[3-(9-phenylcarbazol-2-yl)quinoxalin-2-yl]-3,19-diazaoctacyclo[17.10.1.02,10.04,9.012,30.013,18.020,29.022,27]triaconta-1,4,6,8,10,12(30),13(18),14,16,20,22,24,26,28-tetradecaene
CID 138708919
6,22-bis(4-tert-butylphenyl)-1-azaheptacyclo[14.10.1.02,11.04,9.012,27.017,26.019,24]heptacosa-2(11),3,5,7,9,12(27),13,15,17(26),18,20,22,24-tridecaene;6,22-di(carbazol-9-yl)-1-azaheptacyclo[14.10.1.02,11.04,9.012,27.017,26.019,24]heptacosa-2(11),3,5,7,9,12(27),13,15,17(26),18,20,22,24-tridecaene;6,22-di(dibenzofuran-2-yl)-1-azaheptacyclo[14.10.1.02,11.04,9.012,27.017,26.019,24]heptacosa-2(11),3,5,7,9,12(27),13,15,17(26),18,20,22,24-tridecaene;6,22-diphenyl-1-azaheptacyclo[14.10.1.02,11.04,9.012,27.017,26.019,24]heptacosa-2(11),3,5,7,9,12(27),13,15,17(26),18,20,22,24-tridecaene
CID 163903431
9,14-ditert-butyl-7-(9-phenylcarbazol-3-yl)-5,20-diazaundecacyclo[18.18.1.15,12.02,19.04,17.06,11.021,30.023,28.031,39.032,37.016,40]tetraconta-1(38),2(19),3,6(11),7,9,12(40),13,15,17,21,23,25,27,29,31(39),32,34,36-nonadecaene
CID 169055845
3-(9-phenylpyrido[2,3-b]indol-3-yl)-3,19-diazaoctacyclo[17.10.1.02,10.04,9.012,30.013,18.020,29.022,27]triaconta-1,4,6,8,10,12(30),13,15,17,20,22,24,26,28-tetradecaene
CID 130258539
14-tert-butyl-6,22-di(carbazol-9-yl)-1-azaheptacyclo[14.10.1.02,11.04,9.012,27.017,26.019,24]heptacosa-2(11),3,5,7,9,12,14,16(27),17(26),18,20,22,24-tridecaene;14-tert-butyl-6-N,6-N,22-N,22-N-tetrakis(4-tert-butylphenyl)-1-azaheptacyclo[14.10.1.02,11.04,9.012,27.017,26.019,24]heptacosa-2(11),3,5,7,9,12,14,16(27),17(26),18,20,22,24-tridecaene-6,22-diamine;14-tert-butyl-6-N,6-N,22-N,22-N-tetraphenyl-1-azaheptacyclo[14.10.1.02,11.04,9.012,27.017,26.019,24]heptacosa-2(11),3,5,7,9,12,14,16(27),17(26),18,20,22,24-tridecaene-6,22-diamine
CID 158850592
19-[7-[3-(3,23-diazaoctacyclo[14.13.1.02,14.04,13.06,11.017,22.023,30.024,29]triaconta-1(30),2(14),4,6,8,10,12,15,17,19,21,24,26,28-tetradecaen-3-yl)quinoxalin-2-yl]-9-phenylcarbazol-2-yl]-3-[4-[3-(9-phenylcarbazol-2-yl)quinoxalin-2-yl]phenyl]-3,23-diazaoctacyclo[14.13.1.02,14.04,13.06,11.017,22.023,30.024,29]triaconta-1,4,6,8,10,12,14,16(30),17(22),18,20,24,26,28-tetradecaene
CID 130266507
6,12-bis(4-tert-butylphenyl)-5,7-diphenylindolo[2,3-b]carbazole
CID 171053131
6,37-ditert-butyl-17-(9-phenylcarbazol-3-yl)-19,24-diazaundecacyclo[22.14.1.14,8.02,23.03,20.09,18.011,16.025,34.027,32.035,39.019,40]tetraconta-1(38),2(23),3(20),4,6,8(40),9,11,13,15,17,21,25,27,29,31,33,35(39),36-nonadecaene
CID 169056340
16-(9-phenylcarbazol-3-yl)-12-azahexacyclo[10.10.1.02,11.04,9.013,18.019,23]tricosa-1(23),2,4,6,8,10,13(18),14,16,19,21-undecaene
CID 153449380
5-phenyl-11-[4-[6-[4-(5-phenylindolo[3,2-c]carbazol-12-yl)phenyl]naphthalen-2-yl]phenyl]indolo[3,2-b]carbazole
CID 88917509
6,22-bis(4-tert-butylphenyl)-1-azaheptacyclo[14.10.1.02,11.04,9.012,27.017,26.019,24]heptacosa-2(11),3,5,7,9,12(27),13,15,17(26),18,20,22,24-tridecaene;6,22-di(carbazol-9-yl)-1-azaheptacyclo[14.10.1.02,11.04,9.012,27.017,26.019,24]heptacosa-2(11),3,5,7,9,12(27),13,15,17(26),18,20,22,24-tridecaene;6,22-di(dibenzofuran-2-yl)-1-azaheptacyclo[14.10.1.02,11.04,9.012,27.017,26.019,24]heptacosa-2(11),3,5,7,9,12(27),13,15,17(26),18,20,22,24-tridecaene;6,22-diphenyl-1-azaheptacyclo[14.10.1.02,11.04,9.012,27.017,26.019,24]heptacosa-2(11),3,5,7,9,12(27),13,15,17(26),18,20,22,24-tridecaene;6-N,6-N,22-N,22-N-tetraphenyl-1-azaheptacyclo[14.10.1.02,11.04,9.012,27.017,26.019,24]heptacosa-2(11),3,5,7,9,12(27),13,15,17(26),18,20,22,24-tridecaene-6,22-diamine
CID 159039634

Frequently Asked Questions

What is the IUPAC name of 17,29-bis(4-tert-butylphenyl)-3-phenyl-3,23-diazanonacyclo[21.10.1.02,10.04,9.012,34.013,22.015,20.024,33.026,31]tetratriaconta-1,4,6,8,10,12(34),13(22),14,16,18,20,24(33),25,27,29,31-hexadecaene?
The IUPAC name of 17,29-bis(4-tert-butylphenyl)-3-phenyl-3,23-diazanonacyclo[21.10.1.02,10.04,9.012,34.013,22.015,20.024,33.026,31]tetratriaconta-1,4,6,8,10,12(34),13(22),14,16,18,20,24(33),25,27,29,31-hexadecaene (CID 176726621) is 17,29-bis(4-tert-butylphenyl)-3-phenyl-3,23-diazanonacyclo[21.10.1.02,10.04,9.012,34.013,22.015,20.024,33.026,31]tetratriaconta-1,4,6,8,10,12(34),13(22),14,16,18,20,24(33),25,27,29,31-hexadecaene.
What is the SMILES notation for 17,29-bis(4-tert-butylphenyl)-3-phenyl-3,23-diazanonacyclo[21.10.1.02,10.04,9.012,34.013,22.015,20.024,33.026,31]tetratriaconta-1,4,6,8,10,12(34),13(22),14,16,18,20,24(33),25,27,29,31-hexadecaene?
The canonical SMILES for 17,29-bis(4-tert-butylphenyl)-3-phenyl-3,23-diazanonacyclo[21.10.1.02,10.04,9.012,34.013,22.015,20.024,33.026,31]tetratriaconta-1,4,6,8,10,12(34),13(22),14,16,18,20,24(33),25,27,29,31-hexadecaene is CC(C)(C)c1ccc(-c2ccc3cc4c(cc3c2)c2cc3c5ccccc5n(-c5ccccc5)c3c3c5cc6cc(-c7ccc(C(C)(C)C)cc7)ccc6cc5n4c23)cc1.
What is the InChIKey of 17,29-bis(4-tert-butylphenyl)-3-phenyl-3,23-diazanonacyclo[21.10.1.02,10.04,9.012,34.013,22.015,20.024,33.026,31]tetratriaconta-1,4,6,8,10,12(34),13(22),14,16,18,20,24(33),25,27,29,31-hexadecaene?
The InChIKey is IZSUBOWDIXDCJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H46N2/c1-57(2,3)43-24-20-35(21-25-43)37-16-18-39-32-52-47(30-41(39)28-37)49-34-48-46-14-10-11-15-51(46)59(45-12-8-7-9-13-45)55(48)54-50-31-42-29-38(36-22-26-44(27-23-36)58(4,5)6)17-19-40(42)33-53(50)60(52)56(49)54/h7-34H,1-6H3.
What are the key properties of 17,29-bis(4-tert-butylphenyl)-3-phenyl-3,23-diazanonacyclo[21.10.1.02,10.04,9.012,34.013,22.015,20.024,33.026,31]tetratriaconta-1,4,6,8,10,12(34),13(22),14,16,18,20,24(33),25,27,29,31-hexadecaene?
17,29-bis(4-tert-butylphenyl)-3-phenyl-3,23-diazanonacyclo[21.10.1.02,10.04,9.012,34.013,22.015,20.024,33.026,31]tetratriaconta-1,4,6,8,10,12(34),13(22),14,16,18,20,24(33),25,27,29,31-hexadecaene has a molecular weight of 771.02 g/mol, XLogP of 16.17, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 17,29-bis(4-tert-butylphenyl)-3-phenyl-3,23-diazanonacyclo[21.10.1.02,10.04,9.012,34.013,22.015,20.024,33.026,31]tetratriaconta-1,4,6,8,10,12(34),13(22),14,16,18,20,24(33),25,27,29,31-hexadecaene is sourced from PubChem (CID 176726621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).