27-phenyl-3,10,12,27-tetrazaoctacyclo[17.10.1.02,11.04,9.012,30.013,18.020,28.021,26]triaconta-1(29),4,6,8,10,13,15,17,19(30),20(28),21,23,25-tridecaene

C32H20N4 — CID 145027919

IUPAC27-phenyl-3,10,12,27-tetrazaoctacyclo[17.10.1.02,11.04,9.012,30.013,18.020,28.021,26]triaconta-1(29),4,6,8,10,13,15,17,19(30),20(28),21,23,25-tridecaene
SMILESc1ccc(-n2c3ccccc3c3c4c5ccccc5n5c4c(cc32)C2Nc3ccccc3N=C25)cc1
InChIInChI=1S/C32H20N4/c1-2-10-19(11-3-1)35-25-16-8-4-12-20(25)28-27(35)18-22-30-32(34-24-15-7-6-14-23(24)33-30)36-26-17-9-5-13-21(26)29(28)31(22)36/h1-18,30,33H
InChIKeyFCKAQOVFOZIRRL-UHFFFAOYSA-N
MW460.54 g/mol
LogP7.95
Rot. Bonds1

About 27-phenyl-3,10,12,27-tetrazaoctacyclo[17.10.1.02,11.04,9.012,30.013,18.020,28.021,26]triaconta-1(29),4,6,8,10,13,15,17,19(30),20(28),21,23,25-tridecaene

27-phenyl-3,10,12,27-tetrazaoctacyclo[17.10.1.02,11.04,9.012,30.013,18.020,28.021,26]triaconta-1(29),4,6,8,10,13,15,17,19(30),20(28),21,23,25-tridecaene (PubChem CID 145027919) has the molecular formula C32H20N4 and a molecular weight of 460.54 g/mol. Its IUPAC name is 27-phenyl-3,10,12,27-tetrazaoctacyclo[17.10.1.02,11.04,9.012,30.013,18.020,28.021,26]triaconta-1(29),4,6,8,10,13,15,17,19(30),20(28),21,23,25-tridecaene.

Molecular Properties

Compound Name27-phenyl-3,10,12,27-tetrazaoctacyclo[17.10.1.02,11.04,9.012,30.013,18.020,28.021,26]triaconta-1(29),4,6,8,10,13,15,17,19(30),20(28),21,23,25-tridecaene
PubChem CID145027919
Molecular FormulaC32H20N4
Molecular Weight460.54 g/mol
Exact Mass460.17
IUPAC Name27-phenyl-3,10,12,27-tetrazaoctacyclo[17.10.1.02,11.04,9.012,30.013,18.020,28.021,26]triaconta-1(29),4,6,8,10,13,15,17,19(30),20(28),21,23,25-tridecaene
SMILESc1ccc(-n2c3ccccc3c3c4c5ccccc5n5c4c(cc32)C2Nc3ccccc3N=C25)cc1
InChIInChI=1S/C32H20N4/c1-2-10-19(11-3-1)35-25-16-8-4-12-20(25)28-27(35)18-22-30-32(34-24-15-7-6-14-23(24)33-30)36-26-17-9-5-13-21(26)29(28)31(22)36/h1-18,30,33H
InChIKeyFCKAQOVFOZIRRL-UHFFFAOYSA-N
XLogP7.95
TPSA34.25 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.54
LogP ≤ 57.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 27-phenyl-3,10,12,27-tetrazaoctacyclo[17.10.1.02,11.04,9.012,30.013,18.020,28.021,26]triaconta-1(29),4,6,8,10,13,15,17,19(30),20(28),21,23,25-tridecaene with MolForge

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Related Compounds

25-phenyl-1,3,10,25-tetrazanonacyclo[18.13.1.02,11.04,9.012,34.014,19.021,33.024,32.026,31]tetratriaconta-2,4,6,8,12,14,16,18,20(34),21(33),22,24(32),26,28,30-pentadecaene
CID 144995538
16-(7-phenylindolo[2,3-b]carbazol-5-yl)-3,10,12-triazahexacyclo[10.10.1.02,11.04,9.013,18.019,23]tricosa-1(22),4,6,8,10,13(18),14,16,19(23),20-decaene
CID 163412050
3-[9-(3-chloro-3,4-dihydroquinoxalin-2-yl)carbazol-2-yl]-9-phenylcarbazole
CID 145055841
9-phenyl-3-[9-(3-phenyl-3,4-dihydroquinoxalin-2-yl)-4b,8a-dihydrocarbazol-3-yl]carbazole
CID 155017027
3-phenyl-28-[3-(4-phenyl-3,4-dihydroquinazolin-2-yl)phenyl]-3,28-diazaheptacyclo[15.11.0.02,10.04,9.011,16.018,27.019,24]octacosa-1(17),2(10),4,6,8,11,13,15,18(27),19,21,23,25-tridecaene
CID 163591893
12,24-dibromo-9,21-diphenyl-9,21-diazahexacyclo[11.11.0.02,10.03,8.014,22.015,20]tetracosa-1,3,5,7,10,12,14(22),15,17,19,23-undecaene
CID 163799671
9-phenyl-14-[10-(14-phenyl-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-9-yl)anthracen-9-yl]-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene
CID 170394033
9-(3-cyclopentylphenyl)-14-phenyl-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene
CID 168805817
9-[4-[1,3-di(carbazol-9-yl)carbazol-9-yl]phenyl]-14-phenyl-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene;5,7-di(carbazol-9-yl)-9,14-diphenyl-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaene
CID 158003671
9-(4,6-diphenyl-1,3,5-triazin-2-yl)-11,14-diphenyl-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene
CID 170255512
9,15-diphenyl-9,15-diazahexacyclo[11.11.0.02,10.03,8.014,22.016,21]tetracosa-1(13),2(10),3,5,7,11,14(22),16,18,20,23-undecaene
CID 122464932
18,36-ditert-butyl-8,26-diphenyl-1,8,19,26-tetrazaundecacyclo[21.13.1.15,16.02,22.04,20.07,15.09,14.025,33.027,32.034,37.019,38]octatriaconta-2(22),3,5,7(15),9,11,13,16(38),17,20,23,25(33),27,29,31,34(37),35-heptadecaene
CID 162480356

Frequently Asked Questions

What is the IUPAC name of 27-phenyl-3,10,12,27-tetrazaoctacyclo[17.10.1.02,11.04,9.012,30.013,18.020,28.021,26]triaconta-1(29),4,6,8,10,13,15,17,19(30),20(28),21,23,25-tridecaene?
The IUPAC name of 27-phenyl-3,10,12,27-tetrazaoctacyclo[17.10.1.02,11.04,9.012,30.013,18.020,28.021,26]triaconta-1(29),4,6,8,10,13,15,17,19(30),20(28),21,23,25-tridecaene (CID 145027919) is 27-phenyl-3,10,12,27-tetrazaoctacyclo[17.10.1.02,11.04,9.012,30.013,18.020,28.021,26]triaconta-1(29),4,6,8,10,13,15,17,19(30),20(28),21,23,25-tridecaene.
What is the SMILES notation for 27-phenyl-3,10,12,27-tetrazaoctacyclo[17.10.1.02,11.04,9.012,30.013,18.020,28.021,26]triaconta-1(29),4,6,8,10,13,15,17,19(30),20(28),21,23,25-tridecaene?
The canonical SMILES for 27-phenyl-3,10,12,27-tetrazaoctacyclo[17.10.1.02,11.04,9.012,30.013,18.020,28.021,26]triaconta-1(29),4,6,8,10,13,15,17,19(30),20(28),21,23,25-tridecaene is c1ccc(-n2c3ccccc3c3c4c5ccccc5n5c4c(cc32)C2Nc3ccccc3N=C25)cc1.
What is the InChIKey of 27-phenyl-3,10,12,27-tetrazaoctacyclo[17.10.1.02,11.04,9.012,30.013,18.020,28.021,26]triaconta-1(29),4,6,8,10,13,15,17,19(30),20(28),21,23,25-tridecaene?
The InChIKey is FCKAQOVFOZIRRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H20N4/c1-2-10-19(11-3-1)35-25-16-8-4-12-20(25)28-27(35)18-22-30-32(34-24-15-7-6-14-23(24)33-30)36-26-17-9-5-13-21(26)29(28)31(22)36/h1-18,30,33H.
What are the key properties of 27-phenyl-3,10,12,27-tetrazaoctacyclo[17.10.1.02,11.04,9.012,30.013,18.020,28.021,26]triaconta-1(29),4,6,8,10,13,15,17,19(30),20(28),21,23,25-tridecaene?
27-phenyl-3,10,12,27-tetrazaoctacyclo[17.10.1.02,11.04,9.012,30.013,18.020,28.021,26]triaconta-1(29),4,6,8,10,13,15,17,19(30),20(28),21,23,25-tridecaene has a molecular weight of 460.54 g/mol, XLogP of 7.95, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 27-phenyl-3,10,12,27-tetrazaoctacyclo[17.10.1.02,11.04,9.012,30.013,18.020,28.021,26]triaconta-1(29),4,6,8,10,13,15,17,19(30),20(28),21,23,25-tridecaene is sourced from PubChem (CID 145027919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).