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

C45H26N4 — CID 138709225

IUPAC9-(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
SMILESc1ccc(-n2c3ccccc3c3c(-n4c5ccccc5c5c6c7ccc8ccccc8c7n7c8ccccc8c(cc54)c67)ccnc32)cc1
InChIInChI=1S/C45H26N4/c1-2-13-28(14-3-1)47-36-20-10-8-18-32(36)41-38(24-25-46-45(41)47)48-37-21-11-7-17-31(37)40-39(48)26-34-30-16-6-9-19-35(30)49-43-29-15-5-4-12-27(29)22-23-33(43)42(40)44(34)49/h1-26H
InChIKeyWEYOCOAXRBJXTJ-UHFFFAOYSA-N
MW622.73 g/mol
LogP11.58
Rot. Bonds2

About 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

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 (PubChem CID 138709225) has the molecular formula C45H26N4 and a molecular weight of 622.73 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name9-(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
PubChem CID138709225
Molecular FormulaC45H26N4
Molecular Weight622.73 g/mol
Exact Mass622.22
IUPAC Name9-(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
SMILESc1ccc(-n2c3ccccc3c3c(-n4c5ccccc5c5c6c7ccc8ccccc8c7n7c8ccccc8c(cc54)c67)ccnc32)cc1
InChIInChI=1S/C45H26N4/c1-2-13-28(14-3-1)47-36-20-10-8-18-32(36)41-38(24-25-46-45(41)47)48-37-21-11-7-17-31(37)40-39(48)26-34-30-16-6-9-19-35(30)49-43-29-15-5-4-12-27(29)22-23-33(43)42(40)44(34)49/h1-26H
InChIKeyWEYOCOAXRBJXTJ-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 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 with MolForge

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Related Compounds

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
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
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-quinazolin-2-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 130259833
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
9-(4-methylpyrido[3,2-d]pyrimidin-2-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 130259832
9-(3-isocyanoquinoxalin-2-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 140799263
27-(2-naphthalen-2-ylquinazolin-4-yl)-12,27-diazaoctacyclo[17.10.1.02,11.05,10.012,30.013,18.020,28.021,26]triaconta-1(29),2(11),3,5,7,9,13,15,17,19(30),20(28),21,23,25-tetradecaene
CID 130258727
7-[3-[3-(13,23-diazaoctacyclo[14.13.1.02,14.03,12.04,9.017,22.023,30.024,29]triaconta-1(30),2(14),3(12),4,6,8,10,15,17,19,21,24,26,28-tetradecaen-13-yl)pyrido[3,4-b]indol-9-yl]phenyl]-13-(9-phenylpyrido[2,3-b]indol-7-yl)-13,23-diazaoctacyclo[14.13.1.02,14.03,12.04,9.017,22.023,30.024,29]triaconta-1(30),2(14),3(12),4(9),5,7,10,15,17,19,21,24,26,28-tetradecaene
CID 130266597
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
13-[4-(9-phenylcarbazol-2-yl)phthalazin-1-yl]-13,23-diazaoctacyclo[14.13.1.02,14.03,12.04,9.017,22.023,30.024,29]triaconta-1(30),2(14),3(12),4,6,8,10,15,17,19,21,24,26,28-tetradecaene
CID 130259796
17-(9-phenylcarbazol-3-yl)-19,24-diazaundecacyclo[22.14.1.14,8.02,23.03,20.09,18.011,16.025,34.026,31.035,39.019,40]tetraconta-1(38),2(23),3(20),4,6,8(40),9,11,13,15,17,21,25(34),26,28,30,32,35(39),36-nonadecaene
CID 169056683

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is c1ccc(-n2c3ccccc3c3c(-n4c5ccccc5c5c6c7ccc8ccccc8c7n7c8ccccc8c(cc54)c67)ccnc32)cc1.
What is the InChIKey of 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?
The InChIKey is WEYOCOAXRBJXTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H26N4/c1-2-13-28(14-3-1)47-36-20-10-8-18-32(36)41-38(24-25-46-45(41)47)48-37-21-11-7-17-31(37)40-39(48)26-34-30-16-6-9-19-35(30)49-43-29-15-5-4-12-27(29)22-23-33(43)42(40)44(34)49/h1-26H.
What are the key properties of 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?
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 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 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 is sourced from PubChem (CID 138709225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).