3-(9-phenylpyrido[2,3-b]indol-3-yl)-3,19-diazaoctacyclo[17.10.1.02,10.04,9.012,30.013,18.020,29.021,26]triaconta-1,4,6,8,10,12(30),13,15,17,20(29),21,23,25,27-tetradecaene

C45H26N4 — CID 130259943

IUPAC3-(9-phenylpyrido[2,3-b]indol-3-yl)-3,19-diazaoctacyclo[17.10.1.02,10.04,9.012,30.013,18.020,29.021,26]triaconta-1,4,6,8,10,12(30),13,15,17,20(29),21,23,25,27-tetradecaene
SMILESc1ccc(-n2c3ccccc3c3cc(-n4c5ccccc5c5cc6c7ccccc7n7c8c9ccccc9ccc8c(c54)c67)cnc32)cc1
InChIInChI=1S/C45H26N4/c1-2-13-28(14-3-1)48-39-20-10-8-18-33(39)37-24-29(26-46-45(37)48)47-38-19-9-6-16-31(38)35-25-36-32-17-7-11-21-40(32)49-42-30-15-5-4-12-27(30)22-23-34(42)41(43(35)47)44(36)49/h1-26H
InChIKeyDHNOVCADOOHWPE-UHFFFAOYSA-N
MW622.73 g/mol
LogP11.58
Rot. Bonds2

About 3-(9-phenylpyrido[2,3-b]indol-3-yl)-3,19-diazaoctacyclo[17.10.1.02,10.04,9.012,30.013,18.020,29.021,26]triaconta-1,4,6,8,10,12(30),13,15,17,20(29),21,23,25,27-tetradecaene

3-(9-phenylpyrido[2,3-b]indol-3-yl)-3,19-diazaoctacyclo[17.10.1.02,10.04,9.012,30.013,18.020,29.021,26]triaconta-1,4,6,8,10,12(30),13,15,17,20(29),21,23,25,27-tetradecaene (PubChem CID 130259943) has the molecular formula C45H26N4 and a molecular weight of 622.73 g/mol. Its IUPAC name is 3-(9-phenylpyrido[2,3-b]indol-3-yl)-3,19-diazaoctacyclo[17.10.1.02,10.04,9.012,30.013,18.020,29.021,26]triaconta-1,4,6,8,10,12(30),13,15,17,20(29),21,23,25,27-tetradecaene.

Molecular Properties

Compound Name3-(9-phenylpyrido[2,3-b]indol-3-yl)-3,19-diazaoctacyclo[17.10.1.02,10.04,9.012,30.013,18.020,29.021,26]triaconta-1,4,6,8,10,12(30),13,15,17,20(29),21,23,25,27-tetradecaene
PubChem CID130259943
Molecular FormulaC45H26N4
Molecular Weight622.73 g/mol
Exact Mass622.22
IUPAC Name3-(9-phenylpyrido[2,3-b]indol-3-yl)-3,19-diazaoctacyclo[17.10.1.02,10.04,9.012,30.013,18.020,29.021,26]triaconta-1,4,6,8,10,12(30),13,15,17,20(29),21,23,25,27-tetradecaene
SMILESc1ccc(-n2c3ccccc3c3cc(-n4c5ccccc5c5cc6c7ccccc7n7c8c9ccccc9ccc8c(c54)c67)cnc32)cc1
InChIInChI=1S/C45H26N4/c1-2-13-28(14-3-1)48-39-20-10-8-18-33(39)37-24-29(26-46-45(37)48)47-38-19-9-6-16-31(38)35-25-36-32-17-7-11-21-40(32)49-42-30-15-5-4-12-27(30)22-23-34(42)41(43(35)47)44(36)49/h1-26H
InChIKeyDHNOVCADOOHWPE-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[2,3-b]indol-3-yl)-3,19-diazaoctacyclo[17.10.1.02,10.04,9.012,30.013,18.020,29.021,26]triaconta-1,4,6,8,10,12(30),13,15,17,20(29),21,23,25,27-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
14-(3-pyrido[2,3-b]indol-9-ylphenyl)-14,23-diazanonacyclo[21.10.1.02,22.03,15.04,13.07,12.016,21.024,29.030,34]tetratriaconta-1(33),2(22),3(15),4(13),5,7,9,11,16,18,20,24,26,28,30(34),31-hexadecaene
CID 146826614
9-(9-phenylpyrido[2,3-b]indol-4-yl)-9,19-diazaoctacyclo[17.10.1.02,10.03,8.012,30.013,18.020,29.021,26]triaconta-1(30),2(10),3,5,7,11,13,15,17,20(29),21,23,25,27-tetradecaene
CID 138709225
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
17-(3-pyrido[3,4-b]indol-9-ylphenyl)-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;3-(3-pyrido[2,3-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;3-(4-pyrido[2,3-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;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 159432370
3-(4-carbazol-9-ylphthalazin-1-yl)-15-[6-[4-(3,19-diazaoctacyclo[17.10.1.02,10.04,9.012,30.013,18.020,29.021,26]triaconta-1(30),2(10),4,6,8,11,13,15,17,20(29),21,23,25,27-tetradecaen-3-yl)phthalazin-1-yl]-9-phenylcarbazol-2-yl]-3,19-diazaoctacyclo[17.10.1.02,10.04,9.012,30.013,18.020,29.021,26]triaconta-1,4,6,8,10,12(30),13(18),14,16,20(29),21,23,25,27-tetradecaene
CID 130266635
32-[4-(9-phenylcarbazol-2-yl)quinazolin-2-yl]-12,32-diazanonacyclo[17.14.1.02,11.05,10.012,34.013,18.021,33.022,31.023,28]tetratriaconta-1(34),2(11),3,5,7,9,13,15,17,19,21(33),22(31),23,25,27,29-hexadecaene
CID 138708900
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-(4-phenylbenzo[h]quinazolin-2-yl)-3,19-diazaoctacyclo[17.10.1.02,10.04,9.012,30.013,18.020,29.021,26]triaconta-1(30),2(10),4,6,8,11,13,15,17,20(29),21,23,25,27-tetradecaene
CID 130259668
3-[4-[3-(9-phenylcarbazol-2-yl)quinoxalin-2-yl]phenyl]-3,23-diazaoctacyclo[14.13.1.02,14.04,13.07,12.017,22.023,30.024,29]triaconta-1(30),2(14),4(13),5,7,9,11,15,17,19,21,24,26,28-tetradecaene
CID 130259171
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
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

Frequently Asked Questions

What is the IUPAC name of 3-(9-phenylpyrido[2,3-b]indol-3-yl)-3,19-diazaoctacyclo[17.10.1.02,10.04,9.012,30.013,18.020,29.021,26]triaconta-1,4,6,8,10,12(30),13,15,17,20(29),21,23,25,27-tetradecaene?
The IUPAC name of 3-(9-phenylpyrido[2,3-b]indol-3-yl)-3,19-diazaoctacyclo[17.10.1.02,10.04,9.012,30.013,18.020,29.021,26]triaconta-1,4,6,8,10,12(30),13,15,17,20(29),21,23,25,27-tetradecaene (CID 130259943) is 3-(9-phenylpyrido[2,3-b]indol-3-yl)-3,19-diazaoctacyclo[17.10.1.02,10.04,9.012,30.013,18.020,29.021,26]triaconta-1,4,6,8,10,12(30),13,15,17,20(29),21,23,25,27-tetradecaene.
What is the SMILES notation for 3-(9-phenylpyrido[2,3-b]indol-3-yl)-3,19-diazaoctacyclo[17.10.1.02,10.04,9.012,30.013,18.020,29.021,26]triaconta-1,4,6,8,10,12(30),13,15,17,20(29),21,23,25,27-tetradecaene?
The canonical SMILES for 3-(9-phenylpyrido[2,3-b]indol-3-yl)-3,19-diazaoctacyclo[17.10.1.02,10.04,9.012,30.013,18.020,29.021,26]triaconta-1,4,6,8,10,12(30),13,15,17,20(29),21,23,25,27-tetradecaene is c1ccc(-n2c3ccccc3c3cc(-n4c5ccccc5c5cc6c7ccccc7n7c8c9ccccc9ccc8c(c54)c67)cnc32)cc1.
What is the InChIKey of 3-(9-phenylpyrido[2,3-b]indol-3-yl)-3,19-diazaoctacyclo[17.10.1.02,10.04,9.012,30.013,18.020,29.021,26]triaconta-1,4,6,8,10,12(30),13,15,17,20(29),21,23,25,27-tetradecaene?
The InChIKey is DHNOVCADOOHWPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H26N4/c1-2-13-28(14-3-1)48-39-20-10-8-18-33(39)37-24-29(26-46-45(37)48)47-38-19-9-6-16-31(38)35-25-36-32-17-7-11-21-40(32)49-42-30-15-5-4-12-27(30)22-23-34(42)41(43(35)47)44(36)49/h1-26H.
What are the key properties of 3-(9-phenylpyrido[2,3-b]indol-3-yl)-3,19-diazaoctacyclo[17.10.1.02,10.04,9.012,30.013,18.020,29.021,26]triaconta-1,4,6,8,10,12(30),13,15,17,20(29),21,23,25,27-tetradecaene?
3-(9-phenylpyrido[2,3-b]indol-3-yl)-3,19-diazaoctacyclo[17.10.1.02,10.04,9.012,30.013,18.020,29.021,26]triaconta-1,4,6,8,10,12(30),13,15,17,20(29),21,23,25,27-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[2,3-b]indol-3-yl)-3,19-diazaoctacyclo[17.10.1.02,10.04,9.012,30.013,18.020,29.021,26]triaconta-1,4,6,8,10,12(30),13,15,17,20(29),21,23,25,27-tetradecaene is sourced from PubChem (CID 130259943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).