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

C45H26N4 — CID 130258416

IUPAC3-(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
SMILESc1ccc(-n2c3ccccc3c3cc(-n4c5cc6ccccc6cc5c5cc6c7ccccc7n7c8ccccc8c(c54)c67)ncc32)cc1
InChIInChI=1S/C45H26N4/c1-2-14-29(15-3-1)47-37-19-9-6-16-30(37)34-25-42(46-26-41(34)47)49-40-23-28-13-5-4-12-27(28)22-33(40)36-24-35-31-17-7-10-20-38(31)48-39-21-11-8-18-32(39)43(44(35)48)45(36)49/h1-26H
InChIKeyIZNVFMYMMVUZJM-UHFFFAOYSA-N
MW622.73 g/mol
LogP11.58
Rot. Bonds2

About 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

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 (PubChem CID 130258416) has the molecular formula C45H26N4 and a molecular weight of 622.73 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-(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
PubChem CID130258416
Molecular FormulaC45H26N4
Molecular Weight622.73 g/mol
Exact Mass622.22
IUPAC Name3-(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
SMILESc1ccc(-n2c3ccccc3c3cc(-n4c5cc6ccccc6cc5c5cc6c7ccccc7n7c8ccccc8c(c54)c67)ncc32)cc1
InChIInChI=1S/C45H26N4/c1-2-14-29(15-3-1)47-37-19-9-6-16-30(37)34-25-42(46-26-41(34)47)49-40-23-28-13-5-4-12-27(28)22-33(40)36-24-35-31-17-7-10-20-38(31)48-39-21-11-8-18-32(39)43(44(35)48)45(36)49/h1-26H
InChIKeyIZNVFMYMMVUZJM-UHFFFAOYSA-N
XLogP11.58
TPSA27.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500622.73
LogP ≤ 511.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 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 with MolForge

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Related Compounds

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
17-(9-phenylpyrido[3,4-b]indol-6-yl)-8,17-diazaheptacyclo[13.10.1.02,7.08,26.09,14.016,24.018,23]hexacosa-1(26),2,4,6,9,11,13,15,18,20,22,24-dodecaene
CID 130258843
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
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
9-(9-phenylpyrido[2,3-b]indol-7-yl)-9,19-diazaoctacyclo[17.10.1.02,10.03,8.012,30.013,18.020,29.023,28]triaconta-1(30),2(10),3,5,7,11,13,15,17,20(29),21,23,25,27-tetradecaene;9-(9-phenylpyrido[3,4-b]indol-3-yl)-9,19-diazaoctacyclo[17.10.1.02,10.03,8.012,30.013,18.020,29.023,28]triaconta-1(30),2(10),3,5,7,11,13,15,17,20(29),21,23,25,27-tetradecaene;9-(9-phenylpyrido[3,4-b]indol-6-yl)-9,19-diazaoctacyclo[17.10.1.02,10.03,8.012,30.013,18.020,29.023,28]triaconta-1(30),2(10),3,5,7,11,13,15,17,20(29),21,23,25,27-tetradecaene
CID 158566104
16-(3-carbazol-9-ylphenyl)-12-phenyl-12,16-diazahexacyclo[11.11.0.02,11.04,9.015,23.017,22]tetracosa-1(13),2,4,6,8,10,14,17,19,21,23-undecaene
CID 155465799
17-[4-[3-(9-phenylcarbazol-2-yl)quinoxalin-2-yl]phenyl]-8,17-diazaheptacyclo[13.10.1.02,7.08,26.09,14.016,24.018,23]hexacosa-1(26),2,4,6,9,11,13,15,18,20,22,24-dodecaene
CID 130259301
3-(4-pyrido[3,4-b]indol-9-ylphenyl)-3,23-diazaoctacyclo[14.13.1.02,14.04,13.05,10.017,22.023,30.024,29]triaconta-1(30),2(14),4(13),5,7,9,11,15,17,19,21,24,26,28-tetradecaene
CID 130258359
3,25-dimethyl-14,36-diphenyl-5,14,27,36-tetrazatridecacyclo[25.17.1.15,12.02,26.04,24.06,11.013,21.015,20.028,33.034,45.035,43.037,42.023,46]hexatetraconta-1(45),2,4(24),6,8,10,12,15,17,19,21,23(46),25,28,30,32,34,37,39,41,43-henicosaene
CID 162500997
12-phenyl-22-pyridin-2-yl-12,22-diazahexacyclo[11.11.0.02,11.04,9.015,23.016,21]tetracosa-1(13),2,4,6,8,10,14,16,18,20,23-undecaene
CID 122464990
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
3-[2-(4-phenylphenyl)quinazolin-4-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 130258424

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is c1ccc(-n2c3ccccc3c3cc(-n4c5cc6ccccc6cc5c5cc6c7ccccc7n7c8ccccc8c(c54)c67)ncc32)cc1.
What is the InChIKey of 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?
The InChIKey is IZNVFMYMMVUZJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H26N4/c1-2-14-29(15-3-1)47-37-19-9-6-16-30(37)34-25-42(46-26-41(34)47)49-40-23-28-13-5-4-12-27(28)22-33(40)36-24-35-31-17-7-10-20-38(31)48-39-21-11-8-18-32(39)43(44(35)48)45(36)49/h1-26H.
What are the key properties of 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?
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 has a molecular weight of 622.73 g/mol, XLogP of 11.58, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 130258416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).