13-[9,9-dimethyl-2-(4-phenylphenyl)indeno[1,2-b]pyrazin-3-yl]-13-azaheptacyclo[15.12.0.02,14.03,12.04,9.018,23.024,29]nonacosa-1(17),2(14),3(12),4,6,8,10,15,18,20,22,24,26,28-tetradecaene

C53H35N3 — CID 162472812

IUPAC13-[9,9-dimethyl-2-(4-phenylphenyl)indeno[1,2-b]pyrazin-3-yl]-13-azaheptacyclo[15.12.0.02,14.03,12.04,9.018,23.024,29]nonacosa-1(17),2(14),3(12),4,6,8,10,15,18,20,22,24,26,28-tetradecaene
SMILESCC1(C)c2ccccc2-c2nc(-n3c4ccc5ccccc5c4c4c5c6ccccc6c6ccccc6c5ccc43)c(-c3ccc(-c4ccccc4)cc3)nc21
InChIInChI=1S/C53H35N3/c1-53(2)43-23-13-12-22-42(43)50-51(53)54-49(35-26-24-33(25-27-35)32-14-4-3-5-15-32)52(55-50)56-44-30-28-34-16-6-7-17-36(34)47(44)48-45(56)31-29-41-39-20-9-8-18-37(39)38-19-10-11-21-40(38)46(41)48/h3-31H,1-2H3
InChIKeyASLVSVRNAUOUCM-UHFFFAOYSA-N
MW713.88 g/mol
LogP13.83
Rot. Bonds3

About 13-[9,9-dimethyl-2-(4-phenylphenyl)indeno[1,2-b]pyrazin-3-yl]-13-azaheptacyclo[15.12.0.02,14.03,12.04,9.018,23.024,29]nonacosa-1(17),2(14),3(12),4,6,8,10,15,18,20,22,24,26,28-tetradecaene

13-[9,9-dimethyl-2-(4-phenylphenyl)indeno[1,2-b]pyrazin-3-yl]-13-azaheptacyclo[15.12.0.02,14.03,12.04,9.018,23.024,29]nonacosa-1(17),2(14),3(12),4,6,8,10,15,18,20,22,24,26,28-tetradecaene (PubChem CID 162472812) has the molecular formula C53H35N3 and a molecular weight of 713.88 g/mol. Its IUPAC name is 13-[9,9-dimethyl-2-(4-phenylphenyl)indeno[1,2-b]pyrazin-3-yl]-13-azaheptacyclo[15.12.0.02,14.03,12.04,9.018,23.024,29]nonacosa-1(17),2(14),3(12),4,6,8,10,15,18,20,22,24,26,28-tetradecaene.

Molecular Properties

Compound Name13-[9,9-dimethyl-2-(4-phenylphenyl)indeno[1,2-b]pyrazin-3-yl]-13-azaheptacyclo[15.12.0.02,14.03,12.04,9.018,23.024,29]nonacosa-1(17),2(14),3(12),4,6,8,10,15,18,20,22,24,26,28-tetradecaene
PubChem CID162472812
Molecular FormulaC53H35N3
Molecular Weight713.88 g/mol
Exact Mass713.28
IUPAC Name13-[9,9-dimethyl-2-(4-phenylphenyl)indeno[1,2-b]pyrazin-3-yl]-13-azaheptacyclo[15.12.0.02,14.03,12.04,9.018,23.024,29]nonacosa-1(17),2(14),3(12),4,6,8,10,15,18,20,22,24,26,28-tetradecaene
SMILESCC1(C)c2ccccc2-c2nc(-n3c4ccc5ccccc5c4c4c5c6ccccc6c6ccccc6c5ccc43)c(-c3ccc(-c4ccccc4)cc3)nc21
InChIInChI=1S/C53H35N3/c1-53(2)43-23-13-12-22-42(43)50-51(53)54-49(35-26-24-33(25-27-35)32-14-4-3-5-15-32)52(55-50)56-44-30-28-34-16-6-7-17-36(34)47(44)48-45(56)31-29-41-39-20-9-8-18-37(39)38-19-10-11-21-40(38)46(41)48/h3-31H,1-2H3
InChIKeyASLVSVRNAUOUCM-UHFFFAOYSA-N
XLogP13.83
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500713.88
LogP ≤ 513.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 13-[9,9-dimethyl-2-(4-phenylphenyl)indeno[1,2-b]pyrazin-3-yl]-13-azaheptacyclo[15.12.0.02,14.03,12.04,9.018,23.024,29]nonacosa-1(17),2(14),3(12),4,6,8,10,15,18,20,22,24,26,28-tetradecaene with MolForge

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Related Compounds

13-[9,9-dimethyl-2-(9-phenylcarbazol-3-yl)indeno[1,2-b]pyrazin-3-yl]-13-azaheptacyclo[15.12.0.02,14.03,12.06,11.018,23.024,29]nonacosa-1(17),2(14),3(12),4,6,8,10,15,18,20,22,24,26,28-tetradecaene
CID 162472832
13-(2-dibenzofuran-2-yl-9,9-dimethylindeno[1,2-b]pyrazin-3-yl)-13-azaheptacyclo[15.12.0.02,14.03,12.05,10.018,23.024,29]nonacosa-1(17),2(14),3,5,7,9,11,15,18,20,22,24,26,28-tetradecaene
CID 162472954
12-[2-(9,9-diphenylfluoren-2-yl)-9,9-dimethylindeno[1,2-b]pyrazin-3-yl]-12-azapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaene
CID 146392064
13-[9,9-dimethyl-2-(9-phenylcarbazol-4-yl)indeno[1,2-b]pyrazin-3-yl]-13-azaheptacyclo[15.12.0.02,14.03,12.05,10.018,23.024,29]nonacosa-1(17),2(14),3,5,7,9,11,15,18,20,22,24,26,28-tetradecaene
CID 162473051
26,26-dimethyl-25-[3-(4-phenylphenyl)quinoxalin-2-yl]-25-azaheptacyclo[20.2.1.14,7.05,24.06,11.012,17.018,23]hexacosa-1(24),2,4,6(11),7,9,12,14,16,18(23),19,21-dodecaene
CID 154692482
12-[9,9-dimethyl-7-phenyl-3-(9-phenylcarbazol-2-yl)indeno[1,2-b]pyrazin-2-yl]-12-azapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaene
CID 146392066
2-(13-azaheptacyclo[15.12.0.02,14.03,12.04,9.018,23.024,29]nonacosa-1(17),2(14),3(12),4,6,8,10,15,18,20,22,24,26,28-tetradecaen-13-yl)-3-dibenzothiophen-1-yl-[1]benzofuro[2,3-b]pyrazine;2-(13-azaheptacyclo[15.12.0.02,14.03,12.04,9.018,23.024,29]nonacosa-1(17),2(14),3(12),4,6,8,10,15,18,20,22,24,26,28-tetradecaen-13-yl)-3-dibenzothiophen-1-yl-[1]benzothiolo[2,3-b]pyrazine;13-(2-dibenzothiophen-1-ylbenzo[f]quinoxalin-3-yl)-13-azaheptacyclo[15.12.0.02,14.03,12.04,9.018,23.024,29]nonacosa-1(17),2(14),3(12),4,6,8,10,15,18,20,22,24,26,28-tetradecaene;13-(2-dibenzothiophen-1-yl-9,9-dimethylindeno[1,2-b]pyrazin-3-yl)-13-azaheptacyclo[15.12.0.02,14.03,12.04,9.018,23.024,29]nonacosa-1(17),2(14),3(12),4,6,8,10,15,18,20,22,24,26,28-tetradecaene
CID 163725208
13-[5,5-dimethyl-4-(9-phenylcarbazol-3-yl)indeno[1,2-d]pyrimidin-2-yl]-13-azaheptacyclo[15.12.0.02,14.03,12.04,9.018,23.024,29]nonacosa-1(17),2(14),3(12),4,6,8,10,15,18,20,22,24,26,28-tetradecaene
CID 162473012
8-(9,9-dimethylfluoren-1-yl)-7-(3-phenylquinoxalin-2-yl)benzo[c]carbazole
CID 142570363
9-naphthalen-1-yl-12-[3-(4-phenylphenyl)quinoxalin-2-yl]-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene
CID 129149761
2-(13-azaheptacyclo[15.12.0.02,14.03,12.04,9.018,23.024,29]nonacosa-1(17),2(14),3(12),4,6,8,10,15,18,20,22,24,26,28-tetradecaen-13-yl)-3-dibenzothiophen-4-yl-[1]benzofuro[2,3-b]pyrazine;2-(13-azaheptacyclo[15.12.0.02,14.03,12.04,9.018,23.024,29]nonacosa-1(17),2(14),3(12),4,6,8,10,15,18,20,22,24,26,28-tetradecaen-13-yl)-3-dibenzothiophen-4-yl-[1]benzothiolo[2,3-b]pyrazine;13-(2-dibenzothiophen-4-ylbenzo[f]quinoxalin-3-yl)-13-azaheptacyclo[15.12.0.02,14.03,12.04,9.018,23.024,29]nonacosa-1(17),2(14),3(12),4,6,8,10,15,18,20,22,24,26,28-tetradecaene;13-(2-dibenzothiophen-4-yl-9,9-dimethylindeno[1,2-b]pyrazin-3-yl)-13-azaheptacyclo[15.12.0.02,14.03,12.04,9.018,23.024,29]nonacosa-1(17),2(14),3(12),4,6,8,10,15,18,20,22,24,26,28-tetradecaene
CID 163858012
26-[3-(13-azaheptacyclo[15.12.0.02,14.03,12.04,9.018,23.024,29]nonacosa-1(17),2(14),3(12),4,6,8,10,15,18,20,22,24,26,28-tetradecaen-13-yl)-2-(4-phenylphenyl)benzo[f]quinoxalin-8-yl]-13-[3-(4-phenylphenyl)benzo[h]quinoxalin-2-yl]-13-azaheptacyclo[15.12.0.02,14.03,12.04,9.018,23.024,29]nonacosa-1(17),2(14),3(12),4,6,8,10,15,18,20,22,24(29),25,27-tetradecaene
CID 166821209

Frequently Asked Questions

What is the IUPAC name of 13-[9,9-dimethyl-2-(4-phenylphenyl)indeno[1,2-b]pyrazin-3-yl]-13-azaheptacyclo[15.12.0.02,14.03,12.04,9.018,23.024,29]nonacosa-1(17),2(14),3(12),4,6,8,10,15,18,20,22,24,26,28-tetradecaene?
The IUPAC name of 13-[9,9-dimethyl-2-(4-phenylphenyl)indeno[1,2-b]pyrazin-3-yl]-13-azaheptacyclo[15.12.0.02,14.03,12.04,9.018,23.024,29]nonacosa-1(17),2(14),3(12),4,6,8,10,15,18,20,22,24,26,28-tetradecaene (CID 162472812) is 13-[9,9-dimethyl-2-(4-phenylphenyl)indeno[1,2-b]pyrazin-3-yl]-13-azaheptacyclo[15.12.0.02,14.03,12.04,9.018,23.024,29]nonacosa-1(17),2(14),3(12),4,6,8,10,15,18,20,22,24,26,28-tetradecaene.
What is the SMILES notation for 13-[9,9-dimethyl-2-(4-phenylphenyl)indeno[1,2-b]pyrazin-3-yl]-13-azaheptacyclo[15.12.0.02,14.03,12.04,9.018,23.024,29]nonacosa-1(17),2(14),3(12),4,6,8,10,15,18,20,22,24,26,28-tetradecaene?
The canonical SMILES for 13-[9,9-dimethyl-2-(4-phenylphenyl)indeno[1,2-b]pyrazin-3-yl]-13-azaheptacyclo[15.12.0.02,14.03,12.04,9.018,23.024,29]nonacosa-1(17),2(14),3(12),4,6,8,10,15,18,20,22,24,26,28-tetradecaene is CC1(C)c2ccccc2-c2nc(-n3c4ccc5ccccc5c4c4c5c6ccccc6c6ccccc6c5ccc43)c(-c3ccc(-c4ccccc4)cc3)nc21.
What is the InChIKey of 13-[9,9-dimethyl-2-(4-phenylphenyl)indeno[1,2-b]pyrazin-3-yl]-13-azaheptacyclo[15.12.0.02,14.03,12.04,9.018,23.024,29]nonacosa-1(17),2(14),3(12),4,6,8,10,15,18,20,22,24,26,28-tetradecaene?
The InChIKey is ASLVSVRNAUOUCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H35N3/c1-53(2)43-23-13-12-22-42(43)50-51(53)54-49(35-26-24-33(25-27-35)32-14-4-3-5-15-32)52(55-50)56-44-30-28-34-16-6-7-17-36(34)47(44)48-45(56)31-29-41-39-20-9-8-18-37(39)38-19-10-11-21-40(38)46(41)48/h3-31H,1-2H3.
What are the key properties of 13-[9,9-dimethyl-2-(4-phenylphenyl)indeno[1,2-b]pyrazin-3-yl]-13-azaheptacyclo[15.12.0.02,14.03,12.04,9.018,23.024,29]nonacosa-1(17),2(14),3(12),4,6,8,10,15,18,20,22,24,26,28-tetradecaene?
13-[9,9-dimethyl-2-(4-phenylphenyl)indeno[1,2-b]pyrazin-3-yl]-13-azaheptacyclo[15.12.0.02,14.03,12.04,9.018,23.024,29]nonacosa-1(17),2(14),3(12),4,6,8,10,15,18,20,22,24,26,28-tetradecaene has a molecular weight of 713.88 g/mol, XLogP of 13.83, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 13-[9,9-dimethyl-2-(4-phenylphenyl)indeno[1,2-b]pyrazin-3-yl]-13-azaheptacyclo[15.12.0.02,14.03,12.04,9.018,23.024,29]nonacosa-1(17),2(14),3(12),4,6,8,10,15,18,20,22,24,26,28-tetradecaene is sourced from PubChem (CID 162472812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).