13-[4-(7-ethyl-8H-cyclohepta[b]indol-5-yl)phenyl]-13,23-diazaoctacyclo[14.13.1.02,14.03,12.05,10.017,22.023,30.024,29]triaconta-1(30),2(14),3,5,7,9,11,15,17,19,21,24,26,28-tetradecaene

C49H33N3 — CID 134404367

IUPAC13-[4-(7-ethyl-8H-cyclohepta[b]indol-5-yl)phenyl]-13,23-diazaoctacyclo[14.13.1.02,14.03,12.05,10.017,22.023,30.024,29]triaconta-1(30),2(14),3,5,7,9,11,15,17,19,21,24,26,28-tetradecaene
SMILESCCC1=Cc2c(c3ccccc3n2-c2ccc(-n3c4cc5ccccc5cc4c4c5c6ccccc6n6c7ccccc7c(cc43)c56)cc2)C=CC1
InChIInChI=1S/C49H33N3/c1-2-30-12-11-18-36-35-15-5-8-19-41(35)50(44(36)26-30)33-22-24-34(25-23-33)51-45-28-32-14-4-3-13-31(32)27-40(45)47-46(51)29-39-37-16-6-9-20-42(37)52-43-21-10-7-17-38(43)48(47)49(39)52/h3-11,13-29H,2,12H2,1H3
InChIKeyVAABFRPCNDMEQZ-UHFFFAOYSA-N
MW663.82 g/mol
LogP13.24
Rot. Bonds3

About 13-[4-(7-ethyl-8H-cyclohepta[b]indol-5-yl)phenyl]-13,23-diazaoctacyclo[14.13.1.02,14.03,12.05,10.017,22.023,30.024,29]triaconta-1(30),2(14),3,5,7,9,11,15,17,19,21,24,26,28-tetradecaene

13-[4-(7-ethyl-8H-cyclohepta[b]indol-5-yl)phenyl]-13,23-diazaoctacyclo[14.13.1.02,14.03,12.05,10.017,22.023,30.024,29]triaconta-1(30),2(14),3,5,7,9,11,15,17,19,21,24,26,28-tetradecaene (PubChem CID 134404367) has the molecular formula C49H33N3 and a molecular weight of 663.82 g/mol. Its IUPAC name is 13-[4-(7-ethyl-8H-cyclohepta[b]indol-5-yl)phenyl]-13,23-diazaoctacyclo[14.13.1.02,14.03,12.05,10.017,22.023,30.024,29]triaconta-1(30),2(14),3,5,7,9,11,15,17,19,21,24,26,28-tetradecaene.

Molecular Properties

Compound Name13-[4-(7-ethyl-8H-cyclohepta[b]indol-5-yl)phenyl]-13,23-diazaoctacyclo[14.13.1.02,14.03,12.05,10.017,22.023,30.024,29]triaconta-1(30),2(14),3,5,7,9,11,15,17,19,21,24,26,28-tetradecaene
PubChem CID134404367
Molecular FormulaC49H33N3
Molecular Weight663.82 g/mol
Exact Mass663.27
IUPAC Name13-[4-(7-ethyl-8H-cyclohepta[b]indol-5-yl)phenyl]-13,23-diazaoctacyclo[14.13.1.02,14.03,12.05,10.017,22.023,30.024,29]triaconta-1(30),2(14),3,5,7,9,11,15,17,19,21,24,26,28-tetradecaene
SMILESCCC1=Cc2c(c3ccccc3n2-c2ccc(-n3c4cc5ccccc5cc4c4c5c6ccccc6n6c7ccccc7c(cc43)c56)cc2)C=CC1
InChIInChI=1S/C49H33N3/c1-2-30-12-11-18-36-35-15-5-8-19-41(35)50(44(36)26-30)33-22-24-34(25-23-33)51-45-28-32-14-4-3-13-31(32)27-40(45)47-46(51)29-39-37-16-6-9-20-42(37)52-43-21-10-7-17-38(43)48(47)49(39)52/h3-11,13-29H,2,12H2,1H3
InChIKeyVAABFRPCNDMEQZ-UHFFFAOYSA-N
XLogP13.24
TPSA14.27 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500663.82
LogP ≤ 513.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 13-[4-(7-ethyl-8H-cyclohepta[b]indol-5-yl)phenyl]-13,23-diazaoctacyclo[14.13.1.02,14.03,12.05,10.017,22.023,30.024,29]triaconta-1(30),2(14),3,5,7,9,11,15,17,19,21,24,26,28-tetradecaene with MolForge

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Related Compounds

9-[4-(3-phenylquinoxalin-2-yl)phenyl]-9,19-diazaoctacyclo[17.10.1.02,10.03,8.012,30.013,18.020,29.022,27]triaconta-1(30),2(10),3,5,7,11,13,15,17,20,22,24,26,28-tetradecaene
CID 130259806
9-[4-(9-phenylcarbazol-2-yl)phthalazin-1-yl]-9,19-diazaoctacyclo[17.10.1.02,10.03,8.012,30.013,18.020,29.022,27]triaconta-1(30),2(10),3,5,7,11,13,15,17,20,22,24,26,28-tetradecaene
CID 130258979
9-phenyl-31-[3-[3-(42-phenyl-5,20,27,42-tetrazatridecacyclo[25.17.1.15,12.02,26.04,24.06,11.013,21.014,19.028,33.034,45.035,43.036,41.023,46]hexatetraconta-1(44),2,4(24),6,8,10,12(46),13(21),14,16,18,22,25,28,30,32,34(45),35(43),36,38,40-henicosaen-20-yl)phenyl]phenyl]-5,9,27,31-tetrazatridecacyclo[25.17.1.15,19.02,26.04,24.06,18.08,16.010,15.028,40.030,38.032,37.041,45.023,46]hexatetraconta-1(44),2,4(24),6(18),7,10,12,14,16,19(46),20,22,25,28(40),29,32,34,36,38,41(45),42-henicosaene
CID 167304313
28-(3,4,4a,9a-tetrahydrocarbazol-9-yl)-18-carbazol-9-yl-9-phenyl-9,23-diazanonacyclo[21.10.1.02,10.03,8.012,34.013,22.015,20.024,33.026,31]tetratriaconta-1(34),2(10),3,5,7,11,13(22),14,16,18,20,24(33),25,27,29,31-hexadecaene
CID 167065798
13-[4-[3-(9-phenylcarbazol-2-yl)quinoxalin-2-yl]phenyl]-13,23-diazaoctacyclo[14.13.1.02,14.03,12.06,11.017,22.023,30.024,29]triaconta-1(30),2(14),3(12),4,6,8,10,15,17,19,21,24,26,28-tetradecaene
CID 130259984
3-(9-phenylpyrido[3,4-b]indol-3-yl)-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-tetradecaene
CID 130258416
N,N,5-triphenyl-5,15,25-triazaundecacyclo[20.15.1.125,32.02,14.04,12.06,11.015,38.016,21.024,37.026,31.036,39]nonatriaconta-1(38),2(14),3,6,8,10,12,16,18,20,22,24(37),26,28,30,32,34,36(39)-octadecaen-33-amine
CID 167104860
27-(4-naphthalen-1-ylquinazolin-2-yl)-12,27-diazaoctacyclo[17.10.1.02,11.04,9.012,30.013,18.020,28.021,26]triaconta-1(29),2,4,6,8,10,13,15,17,19(30),20(28),21,23,25-tetradecaene
CID 130258189
26-phenyl-5,20,26-triazadecacyclo[18.13.1.15,12.02,19.04,17.06,11.023,34.025,33.027,32.016,35]pentatriaconta-1(34),2(19),3,6,8,10,12(35),13,15,17,21,23,25(33),27,29,31-hexadecaene
CID 162480374
13-(4-pyrido[2,3-b]indol-9-ylphenyl)-13,23-diazaoctacyclo[14.13.1.02,14.03,12.06,11.017,22.023,30.024,29]triaconta-1(30),2(14),3(12),4,6,8,10,15,17,19,21,24,26,28-tetradecaene
CID 130259576
14-phenyl-14,23-diazanonacyclo[21.10.1.02,22.03,15.04,13.06,11.016,21.024,29.030,34]tetratriaconta-1(33),2(22),3(15),4,6,8,10,12,16,18,20,24,26,28,30(34),31-hexadecaene
CID 163608831
23-ethyl-8,23-diazaheptacyclo[13.10.1.02,7.08,26.09,14.016,24.017,22]hexacosa-1(25),2,4,6,9,11,13,15(26),16(24),17,19,21-dodecaene
CID 122594993

Frequently Asked Questions

What is the IUPAC name of 13-[4-(7-ethyl-8H-cyclohepta[b]indol-5-yl)phenyl]-13,23-diazaoctacyclo[14.13.1.02,14.03,12.05,10.017,22.023,30.024,29]triaconta-1(30),2(14),3,5,7,9,11,15,17,19,21,24,26,28-tetradecaene?
The IUPAC name of 13-[4-(7-ethyl-8H-cyclohepta[b]indol-5-yl)phenyl]-13,23-diazaoctacyclo[14.13.1.02,14.03,12.05,10.017,22.023,30.024,29]triaconta-1(30),2(14),3,5,7,9,11,15,17,19,21,24,26,28-tetradecaene (CID 134404367) is 13-[4-(7-ethyl-8H-cyclohepta[b]indol-5-yl)phenyl]-13,23-diazaoctacyclo[14.13.1.02,14.03,12.05,10.017,22.023,30.024,29]triaconta-1(30),2(14),3,5,7,9,11,15,17,19,21,24,26,28-tetradecaene.
What is the SMILES notation for 13-[4-(7-ethyl-8H-cyclohepta[b]indol-5-yl)phenyl]-13,23-diazaoctacyclo[14.13.1.02,14.03,12.05,10.017,22.023,30.024,29]triaconta-1(30),2(14),3,5,7,9,11,15,17,19,21,24,26,28-tetradecaene?
The canonical SMILES for 13-[4-(7-ethyl-8H-cyclohepta[b]indol-5-yl)phenyl]-13,23-diazaoctacyclo[14.13.1.02,14.03,12.05,10.017,22.023,30.024,29]triaconta-1(30),2(14),3,5,7,9,11,15,17,19,21,24,26,28-tetradecaene is CCC1=Cc2c(c3ccccc3n2-c2ccc(-n3c4cc5ccccc5cc4c4c5c6ccccc6n6c7ccccc7c(cc43)c56)cc2)C=CC1.
What is the InChIKey of 13-[4-(7-ethyl-8H-cyclohepta[b]indol-5-yl)phenyl]-13,23-diazaoctacyclo[14.13.1.02,14.03,12.05,10.017,22.023,30.024,29]triaconta-1(30),2(14),3,5,7,9,11,15,17,19,21,24,26,28-tetradecaene?
The InChIKey is VAABFRPCNDMEQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H33N3/c1-2-30-12-11-18-36-35-15-5-8-19-41(35)50(44(36)26-30)33-22-24-34(25-23-33)51-45-28-32-14-4-3-13-31(32)27-40(45)47-46(51)29-39-37-16-6-9-20-42(37)52-43-21-10-7-17-38(43)48(47)49(39)52/h3-11,13-29H,2,12H2,1H3.
What are the key properties of 13-[4-(7-ethyl-8H-cyclohepta[b]indol-5-yl)phenyl]-13,23-diazaoctacyclo[14.13.1.02,14.03,12.05,10.017,22.023,30.024,29]triaconta-1(30),2(14),3,5,7,9,11,15,17,19,21,24,26,28-tetradecaene?
13-[4-(7-ethyl-8H-cyclohepta[b]indol-5-yl)phenyl]-13,23-diazaoctacyclo[14.13.1.02,14.03,12.05,10.017,22.023,30.024,29]triaconta-1(30),2(14),3,5,7,9,11,15,17,19,21,24,26,28-tetradecaene has a molecular weight of 663.82 g/mol, XLogP of 13.24, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 13-[4-(7-ethyl-8H-cyclohepta[b]indol-5-yl)phenyl]-13,23-diazaoctacyclo[14.13.1.02,14.03,12.05,10.017,22.023,30.024,29]triaconta-1(30),2(14),3,5,7,9,11,15,17,19,21,24,26,28-tetradecaene is sourced from PubChem (CID 134404367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).