15-phenyl-15-azaheptacyclo[12.11.0.02,11.03,8.04,24.016,25.017,22]pentacosa-1(14),2(11),3(8),4,6,9,12,16(25),17,19,21,23-dodecaene

C30H17N — CID 164845446

IUPAC15-phenyl-15-azaheptacyclo[12.11.0.02,11.03,8.04,24.016,25.017,22]pentacosa-1(14),2(11),3(8),4,6,9,12,16(25),17,19,21,23-dodecaene
SMILESc1ccc(-n2c3ccc4ccc5cccc6c7cc8ccccc8c2c7c3c4c56)cc1
InChIInChI=1S/C30H17N/c1-2-9-21(10-3-1)31-25-16-15-19-14-13-18-8-6-12-23-24-17-20-7-4-5-11-22(20)30(31)28(24)29(25)27(19)26(18)23/h1-17H
InChIKeyGQYPJYFEMRPWRL-UHFFFAOYSA-N
MW391.47 g/mol
LogP8.27
Rot. Bonds1

About 15-phenyl-15-azaheptacyclo[12.11.0.02,11.03,8.04,24.016,25.017,22]pentacosa-1(14),2(11),3(8),4,6,9,12,16(25),17,19,21,23-dodecaene

15-phenyl-15-azaheptacyclo[12.11.0.02,11.03,8.04,24.016,25.017,22]pentacosa-1(14),2(11),3(8),4,6,9,12,16(25),17,19,21,23-dodecaene (PubChem CID 164845446) has the molecular formula C30H17N and a molecular weight of 391.47 g/mol. Its IUPAC name is 15-phenyl-15-azaheptacyclo[12.11.0.02,11.03,8.04,24.016,25.017,22]pentacosa-1(14),2(11),3(8),4,6,9,12,16(25),17,19,21,23-dodecaene.

Molecular Properties

Compound Name15-phenyl-15-azaheptacyclo[12.11.0.02,11.03,8.04,24.016,25.017,22]pentacosa-1(14),2(11),3(8),4,6,9,12,16(25),17,19,21,23-dodecaene
PubChem CID164845446
Molecular FormulaC30H17N
Molecular Weight391.47 g/mol
Exact Mass391.14
IUPAC Name15-phenyl-15-azaheptacyclo[12.11.0.02,11.03,8.04,24.016,25.017,22]pentacosa-1(14),2(11),3(8),4,6,9,12,16(25),17,19,21,23-dodecaene
SMILESc1ccc(-n2c3ccc4ccc5cccc6c7cc8ccccc8c2c7c3c4c56)cc1
InChIInChI=1S/C30H17N/c1-2-9-21(10-3-1)31-25-16-15-19-14-13-18-8-6-12-23-24-17-20-7-4-5-11-22(20)30(31)28(24)29(25)27(19)26(18)23/h1-17H
InChIKeyGQYPJYFEMRPWRL-UHFFFAOYSA-N
XLogP8.27
TPSA4.93 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500391.47
LogP ≤ 58.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

19-phenanthren-9-yl-9-phenyl-9-azahexacyclo[15.8.0.02,10.03,8.011,16.020,25]pentacosa-1(17),2(10),3,5,7,11,13,15,18,20,22,24-dodecaene
CID 135162651
nonacyclo[14.14.2.02,11.03,8.04,29.012,32.019,31.021,30.022,27]dotriaconta-1(31),2(11),3(8),4,6,9,12,14,16(32),17,19,21(30),22,24,26,28-hexadecaene
CID 21083013
10,18,27-triphenyl-10,18,27-triazaoctacyclo[15.14.0.02,14.03,11.04,9.019,31.020,28.021,26]hentriaconta-1(17),2(14),3(11),4,6,8,12,15,19(31),20(28),21,23,25,29-tetradecaene
CID 146610783
23-phenyl-13-(3-phenylquinoxalin-2-yl)-23-azahexacyclo[18.2.1.02,7.09,22.010,15.016,21]tricosa-1(22),2,4,6,8,10(15),11,13,16(21),17,19-undecaene
CID 171044309
9-(3,5-diphenylphenyl)-9-azahexacyclo[11.8.0.02,10.03,8.04,20.016,21]henicosa-1(13),2(10),3,5,7,11,14,16(21),17,19-decaene
CID 164845628
undecacyclo[15.15.0.02,14.03,31.04,12.05,29.06,11.07,27.020,32.022,30.023,28]dotriaconta-1(17),2,4(12),5,7(27),8,10,13,15,18,20,22(30),23,25,28,31-hexadecaene
CID 11112057
22-phenyl-9-thia-22-azahexacyclo[17.2.1.02,10.03,8.012,21.015,20]docosa-1(21),2(10),3,5,7,11,13,15(20),16,18-decaene
CID 130342497
29-(4,6-diphenyl-1,3,5-triazin-2-yl)-30-thia-29-azaoctacyclo[24.2.1.120,23.02,7.09,28.010,15.016,21.022,27]triaconta-1(28),2,4,6,8,10,12,14,16(21),17,19,22,24,26-tetradecaene
CID 163454761
27-phenyl-5,27-diazaheptacyclo[16.7.1.13,25.02,11.04,9.012,17.022,26]heptacosa-1(25),2(11),3,5,7,9,12,14,16,18,20,22(26),23-tridecaene
CID 139547272
10-phenyl-1,10-diazaoctacyclo[16.10.2.02,14.03,11.04,9.015,29.022,30.023,28]triaconta-2(14),3(11),4,6,8,12,15(29),16,18(30),19,21,23,25,27-tetradecaene
CID 171084604
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
27-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-27-azaheptacyclo[16.7.1.13,25.02,11.04,9.012,17.022,26]heptacosa-1(25),2,4,6,8,10,12,14,16,18,20,22(26),23-tridecaene;27-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-27-azaheptacyclo[16.7.1.13,25.02,11.04,9.012,17.022,26]heptacosa-1(25),2,4,6,8,10,12,14,16,18,20,22(26),23-tridecaene;27-(4-phenylquinazolin-2-yl)-27-azaheptacyclo[16.7.1.13,25.02,11.04,9.012,17.022,26]heptacosa-1(25),2,4,6,8,10,12,14,16,18,20,22(26),23-tridecaene
CID 162090274

Frequently Asked Questions

What is the IUPAC name of 15-phenyl-15-azaheptacyclo[12.11.0.02,11.03,8.04,24.016,25.017,22]pentacosa-1(14),2(11),3(8),4,6,9,12,16(25),17,19,21,23-dodecaene?
The IUPAC name of 15-phenyl-15-azaheptacyclo[12.11.0.02,11.03,8.04,24.016,25.017,22]pentacosa-1(14),2(11),3(8),4,6,9,12,16(25),17,19,21,23-dodecaene (CID 164845446) is 15-phenyl-15-azaheptacyclo[12.11.0.02,11.03,8.04,24.016,25.017,22]pentacosa-1(14),2(11),3(8),4,6,9,12,16(25),17,19,21,23-dodecaene.
What is the SMILES notation for 15-phenyl-15-azaheptacyclo[12.11.0.02,11.03,8.04,24.016,25.017,22]pentacosa-1(14),2(11),3(8),4,6,9,12,16(25),17,19,21,23-dodecaene?
The canonical SMILES for 15-phenyl-15-azaheptacyclo[12.11.0.02,11.03,8.04,24.016,25.017,22]pentacosa-1(14),2(11),3(8),4,6,9,12,16(25),17,19,21,23-dodecaene is c1ccc(-n2c3ccc4ccc5cccc6c7cc8ccccc8c2c7c3c4c56)cc1.
What is the InChIKey of 15-phenyl-15-azaheptacyclo[12.11.0.02,11.03,8.04,24.016,25.017,22]pentacosa-1(14),2(11),3(8),4,6,9,12,16(25),17,19,21,23-dodecaene?
The InChIKey is GQYPJYFEMRPWRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H17N/c1-2-9-21(10-3-1)31-25-16-15-19-14-13-18-8-6-12-23-24-17-20-7-4-5-11-22(20)30(31)28(24)29(25)27(19)26(18)23/h1-17H.
What are the key properties of 15-phenyl-15-azaheptacyclo[12.11.0.02,11.03,8.04,24.016,25.017,22]pentacosa-1(14),2(11),3(8),4,6,9,12,16(25),17,19,21,23-dodecaene?
15-phenyl-15-azaheptacyclo[12.11.0.02,11.03,8.04,24.016,25.017,22]pentacosa-1(14),2(11),3(8),4,6,9,12,16(25),17,19,21,23-dodecaene has a molecular weight of 391.47 g/mol, XLogP of 8.27, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 15-phenyl-15-azaheptacyclo[12.11.0.02,11.03,8.04,24.016,25.017,22]pentacosa-1(14),2(11),3(8),4,6,9,12,16(25),17,19,21,23-dodecaene is sourced from PubChem (CID 164845446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).