10,21-diphenyl-9,11,21,31-tetrazaheptacyclo[17.10.1.18,12.02,7.013,18.020,28.022,27]hentriaconta-1(30),2,4,6,8(31),9,11,13,15,17,19,22,24,26,28-pentadecaene

C39H24N4 — CID 167023752

IUPAC10,21-diphenyl-9,11,21,31-tetrazaheptacyclo[17.10.1.18,12.02,7.013,18.020,28.022,27]hentriaconta-1(30),2,4,6,8(31),9,11,13,15,17,19,22,24,26,28-pentadecaene
SMILESc1ccc(-c2nc3nc(n2)c2ccccc2c2cc(cc4c5ccccc5n(-c5ccccc5)c24)c2ccccc32)cc1
InChIInChI=1S/C39H24N4/c1-3-13-25(14-4-1)37-40-38-31-20-9-7-17-28(31)26-23-33(29-18-8-10-21-32(29)39(41-37)42-38)36-34(24-26)30-19-11-12-22-35(30)43(36)27-15-5-2-6-16-27/h1-24H
InChIKeyRFULOMGBUWOHFR-UHFFFAOYSA-N
MW548.65 g/mol
LogP9.81
Rot. Bonds2

About 10,21-diphenyl-9,11,21,31-tetrazaheptacyclo[17.10.1.18,12.02,7.013,18.020,28.022,27]hentriaconta-1(30),2,4,6,8(31),9,11,13,15,17,19,22,24,26,28-pentadecaene

10,21-diphenyl-9,11,21,31-tetrazaheptacyclo[17.10.1.18,12.02,7.013,18.020,28.022,27]hentriaconta-1(30),2,4,6,8(31),9,11,13,15,17,19,22,24,26,28-pentadecaene (PubChem CID 167023752) has the molecular formula C39H24N4 and a molecular weight of 548.65 g/mol. Its IUPAC name is 10,21-diphenyl-9,11,21,31-tetrazaheptacyclo[17.10.1.18,12.02,7.013,18.020,28.022,27]hentriaconta-1(30),2,4,6,8(31),9,11,13,15,17,19,22,24,26,28-pentadecaene.

Molecular Properties

Compound Name10,21-diphenyl-9,11,21,31-tetrazaheptacyclo[17.10.1.18,12.02,7.013,18.020,28.022,27]hentriaconta-1(30),2,4,6,8(31),9,11,13,15,17,19,22,24,26,28-pentadecaene
PubChem CID167023752
Molecular FormulaC39H24N4
Molecular Weight548.65 g/mol
Exact Mass548.20
IUPAC Name10,21-diphenyl-9,11,21,31-tetrazaheptacyclo[17.10.1.18,12.02,7.013,18.020,28.022,27]hentriaconta-1(30),2,4,6,8(31),9,11,13,15,17,19,22,24,26,28-pentadecaene
SMILESc1ccc(-c2nc3nc(n2)c2ccccc2c2cc(cc4c5ccccc5n(-c5ccccc5)c24)c2ccccc32)cc1
InChIInChI=1S/C39H24N4/c1-3-13-25(14-4-1)37-40-38-31-20-9-7-17-28(31)26-23-33(29-18-8-10-21-32(29)39(41-37)42-38)36-34(24-26)30-19-11-12-22-35(30)43(36)27-15-5-2-6-16-27/h1-24H
InChIKeyRFULOMGBUWOHFR-UHFFFAOYSA-N
XLogP9.81
TPSA43.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.65
LogP ≤ 59.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 10,21-diphenyl-9,11,21,31-tetrazaheptacyclo[17.10.1.18,12.02,7.013,18.020,28.022,27]hentriaconta-1(30),2,4,6,8(31),9,11,13,15,17,19,22,24,26,28-pentadecaene with MolForge

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Related Compounds

25-carbazol-9-yl-10,21-diphenyl-9,11,21,31-tetrazaheptacyclo[17.10.1.18,12.02,7.013,18.020,28.022,27]hentriaconta-1(30),2,4,6,8(31),9,11,13,15,17,19,22(27),23,25,28-pentadecaene
CID 167023813
[3-(24-carbazol-9-yl-21-phenyl-9,11,21,31-tetrazaheptacyclo[17.10.1.18,12.02,7.013,18.020,28.022,27]hentriaconta-1(30),2,4,6,8(31),9,11,13,15,17,19,22(27),23,25,28-pentadecaen-10-yl)phenyl]-triphenylsilane
CID 174002428
10-[2-(3,6-ditert-butylcarbazol-9-yl)phenyl]-21-phenyl-9,11,21,31-tetrazaheptacyclo[17.10.1.18,12.02,7.013,18.020,28.022,27]hentriaconta-1(30),2,4,6,8(31),9,11,13,15,17,19,22,24,26,28-pentadecaene
CID 167023727
14,29-diphenyl-33-(2-phenylcarbazol-9-yl)-13,15,29,39-tetrazanonacyclo[25.10.1.112,16.02,11.04,9.017,26.019,24.028,36.030,35]nonatriaconta-1(38),2,4,6,8,10,12(39),13,15,17,19,21,23,25,27,30(35),31,33,36-nonadecaene
CID 167023760
1-(4-phenanthren-9-yl-6-phenyl-1,3,5-triazin-2-yl)-9-phenylcarbazole
CID 139342063
(24-carbazol-9-yl-21-phenyl-9,11,21,31-tetrazaheptacyclo[17.10.1.18,12.02,7.013,18.020,28.022,27]hentriaconta-1(30),2,4,6,8(31),9,11,13,15,17,19,22(27),23,25,28-pentadecaen-10-yl)-triphenylsilane
CID 174002415
6-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]benzo[b]carbazole
CID 134552606
11-[4-(4-chrysen-3-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]benzo[a]carbazole
CID 170109348
3-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-3-azahexacyclo[10.10.1.02,10.04,9.013,18.019,23]tricosa-1,4,6,8,10,12(23),13,15,17,19,21-undecaene
CID 118301005
3-[2,4-bis(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-1,9-diphenylcarbazole
CID 146648747
14,29,33-triphenyl-13,15,29,41-tetrazanonacyclo[25.10.1.12,6.17,11.112,16.117,21.122,26.028,36.030,35]tritetraconta-1(38),2,4,6(43),7(42),8,10,12(41),13,15,17,19,21(40),22(39),23,25,27,30(35),31,33,36-henicosaene
CID 167023762
3-(4,6-diphenyl-1,3,5-triazin-2-yl)-5,10-diphenylindolo[3,2-b]indole
CID 90296192

Frequently Asked Questions

What is the IUPAC name of 10,21-diphenyl-9,11,21,31-tetrazaheptacyclo[17.10.1.18,12.02,7.013,18.020,28.022,27]hentriaconta-1(30),2,4,6,8(31),9,11,13,15,17,19,22,24,26,28-pentadecaene?
The IUPAC name of 10,21-diphenyl-9,11,21,31-tetrazaheptacyclo[17.10.1.18,12.02,7.013,18.020,28.022,27]hentriaconta-1(30),2,4,6,8(31),9,11,13,15,17,19,22,24,26,28-pentadecaene (CID 167023752) is 10,21-diphenyl-9,11,21,31-tetrazaheptacyclo[17.10.1.18,12.02,7.013,18.020,28.022,27]hentriaconta-1(30),2,4,6,8(31),9,11,13,15,17,19,22,24,26,28-pentadecaene.
What is the SMILES notation for 10,21-diphenyl-9,11,21,31-tetrazaheptacyclo[17.10.1.18,12.02,7.013,18.020,28.022,27]hentriaconta-1(30),2,4,6,8(31),9,11,13,15,17,19,22,24,26,28-pentadecaene?
The canonical SMILES for 10,21-diphenyl-9,11,21,31-tetrazaheptacyclo[17.10.1.18,12.02,7.013,18.020,28.022,27]hentriaconta-1(30),2,4,6,8(31),9,11,13,15,17,19,22,24,26,28-pentadecaene is c1ccc(-c2nc3nc(n2)c2ccccc2c2cc(cc4c5ccccc5n(-c5ccccc5)c24)c2ccccc32)cc1.
What is the InChIKey of 10,21-diphenyl-9,11,21,31-tetrazaheptacyclo[17.10.1.18,12.02,7.013,18.020,28.022,27]hentriaconta-1(30),2,4,6,8(31),9,11,13,15,17,19,22,24,26,28-pentadecaene?
The InChIKey is RFULOMGBUWOHFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H24N4/c1-3-13-25(14-4-1)37-40-38-31-20-9-7-17-28(31)26-23-33(29-18-8-10-21-32(29)39(41-37)42-38)36-34(24-26)30-19-11-12-22-35(30)43(36)27-15-5-2-6-16-27/h1-24H.
What are the key properties of 10,21-diphenyl-9,11,21,31-tetrazaheptacyclo[17.10.1.18,12.02,7.013,18.020,28.022,27]hentriaconta-1(30),2,4,6,8(31),9,11,13,15,17,19,22,24,26,28-pentadecaene?
10,21-diphenyl-9,11,21,31-tetrazaheptacyclo[17.10.1.18,12.02,7.013,18.020,28.022,27]hentriaconta-1(30),2,4,6,8(31),9,11,13,15,17,19,22,24,26,28-pentadecaene has a molecular weight of 548.65 g/mol, XLogP of 9.81, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 10,21-diphenyl-9,11,21,31-tetrazaheptacyclo[17.10.1.18,12.02,7.013,18.020,28.022,27]hentriaconta-1(30),2,4,6,8(31),9,11,13,15,17,19,22,24,26,28-pentadecaene is sourced from PubChem (CID 167023752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).