10-methyl-9-(2-methyl-5-phenylphenyl)pentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene;2-methyl-3-phenylphenanthro[9,10-b]pyrazine

C58H42N2 — CID 145390654

IUPAC10-methyl-9-(2-methyl-5-phenylphenyl)pentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene;2-methyl-3-phenylphenanthro[9,10-b]pyrazine
SMILESCc1ccc(-c2ccccc2)cc1-c1c(C)c2c(c3ccccc13)-c1c(ccc3ccccc13)C2.Cc1nc2c3ccccc3c3ccccc3c2nc1-c1ccccc1
InChIInChI=1S/C35H26.C23H16N2/c1-22-16-17-26(24-10-4-3-5-11-24)20-31(22)33-23(2)32-21-27-19-18-25-12-6-7-13-28(25)34(27)35(32)30-15-9-8-14-29(30)33;1-15-21(16-9-3-2-4-10-16)25-23-20-14-8-6-12-18(20)17-11-5-7-13-19(17)22(23)24-15/h3-20H,21H2,1-2H3;2-14H,1H3
InChIKeyPZTOFEMYYWMRTC-UHFFFAOYSA-N
MW766.99 g/mol
LogP15.43
Rot. Bonds3

About 10-methyl-9-(2-methyl-5-phenylphenyl)pentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene;2-methyl-3-phenylphenanthro[9,10-b]pyrazine

10-methyl-9-(2-methyl-5-phenylphenyl)pentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene;2-methyl-3-phenylphenanthro[9,10-b]pyrazine (PubChem CID 145390654) has the molecular formula C58H42N2 and a molecular weight of 766.99 g/mol. Its IUPAC name is 10-methyl-9-(2-methyl-5-phenylphenyl)pentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene;2-methyl-3-phenylphenanthro[9,10-b]pyrazine.

Molecular Properties

Compound Name10-methyl-9-(2-methyl-5-phenylphenyl)pentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene;2-methyl-3-phenylphenanthro[9,10-b]pyrazine
PubChem CID145390654
Molecular FormulaC58H42N2
Molecular Weight766.99 g/mol
Exact Mass766.33
IUPAC Name10-methyl-9-(2-methyl-5-phenylphenyl)pentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene;2-methyl-3-phenylphenanthro[9,10-b]pyrazine
SMILESCc1ccc(-c2ccccc2)cc1-c1c(C)c2c(c3ccccc13)-c1c(ccc3ccccc13)C2.Cc1nc2c3ccccc3c3ccccc3c2nc1-c1ccccc1
InChIInChI=1S/C35H26.C23H16N2/c1-22-16-17-26(24-10-4-3-5-11-24)20-31(22)33-23(2)32-21-27-19-18-25-12-6-7-13-28(25)34(27)35(32)30-15-9-8-14-29(30)33;1-15-21(16-9-3-2-4-10-16)25-23-20-14-8-6-12-18(20)17-11-5-7-13-19(17)22(23)24-15/h3-20H,21H2,1-2H3;2-14H,1H3
InChIKeyPZTOFEMYYWMRTC-UHFFFAOYSA-N
XLogP15.43
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500766.99
LogP ≤ 515.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 10-methyl-9-(2-methyl-5-phenylphenyl)pentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene;2-methyl-3-phenylphenanthro[9,10-b]pyrazine with MolForge

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Related Compounds

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CID 159520619
3-methyl-5-naphthalen-2-yl-2-phenylbenzo[f]quinoxaline
CID 161045584
13,15-dimethyl-14-azatetracyclo[8.7.0.02,7.012,17]heptadeca-1(10),2,4,6,8,12(17),13,15-octaene
CID 4558435
4,5,10,11,16,17-hexakis-phenyl-3,6,9,12,15,18-hexazatetracyclo[12.4.0.02,7.08,13]octadeca-1,3,5,7,9,11,13,15,17-nonaene;3,10,13,20,23,30-hexazaheptacyclo[20.8.0.02,11.04,9.012,21.014,19.024,29]triaconta-1(30),2,4,6,8,10,12,14,16,18,20,22,24,26,28-pentadecaene;3,18,21,28,31,46-hexazaundecacyclo[28.16.0.02,19.04,17.05,10.011,16.020,29.022,27.032,45.033,38.039,44]hexatetraconta-1(46),2,4(17),5,7,9,11,13,15,18,20,22,24,26,28,30,32(45),33,35,37,39,41,43-tricosaene;4,10,16-trimethyl-5,11,17-triphenyl-3,6,9,12,15,18-hexazatetracyclo[12.4.0.02,7.08,13]octadeca-1(18),2,4,6,8,10,12,14,16-nonaene
CID 160924410
7-but-3-enyl-2,6-dimethyl-3-(3-phenylphenyl)thieno[2,3-b]pyrazine;2,3-dimethyl-1-(2-methylnaphthalen-1-yl)-4-(2-methylphenyl)naphthalene
CID 145390570
3-(4-methylphenyl)-2-phenylphenanthro[9,10-b]pyrazine
CID 59090361
14-methylpentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16(21)-octaene
CID 123585590
3-(2-methyl-5-phenylphenyl)benzo[f]quinoline
CID 122666731
9-methyl-10-[2-methyl-5-(10-phenanthren-3-ylanthracen-9-yl)phenyl]phenanthrene;pentane
CID 144703476
7-methylpentacyclo[11.8.0.02,10.03,8.014,19]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaene
CID 158908888
3-methyl-2-phenyl-5-(2-phenylphenyl)benzo[g]quinoxaline
CID 160770439
1-(3-methyl-4-phenylnaphthalen-2-yl)-9H-fluorene
CID 87557291

Frequently Asked Questions

What is the IUPAC name of 10-methyl-9-(2-methyl-5-phenylphenyl)pentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene;2-methyl-3-phenylphenanthro[9,10-b]pyrazine?
The IUPAC name of 10-methyl-9-(2-methyl-5-phenylphenyl)pentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene;2-methyl-3-phenylphenanthro[9,10-b]pyrazine (CID 145390654) is 10-methyl-9-(2-methyl-5-phenylphenyl)pentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene;2-methyl-3-phenylphenanthro[9,10-b]pyrazine.
What is the SMILES notation for 10-methyl-9-(2-methyl-5-phenylphenyl)pentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene;2-methyl-3-phenylphenanthro[9,10-b]pyrazine?
The canonical SMILES for 10-methyl-9-(2-methyl-5-phenylphenyl)pentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene;2-methyl-3-phenylphenanthro[9,10-b]pyrazine is Cc1ccc(-c2ccccc2)cc1-c1c(C)c2c(c3ccccc13)-c1c(ccc3ccccc13)C2.Cc1nc2c3ccccc3c3ccccc3c2nc1-c1ccccc1.
What is the InChIKey of 10-methyl-9-(2-methyl-5-phenylphenyl)pentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene;2-methyl-3-phenylphenanthro[9,10-b]pyrazine?
The InChIKey is PZTOFEMYYWMRTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H26.C23H16N2/c1-22-16-17-26(24-10-4-3-5-11-24)20-31(22)33-23(2)32-21-27-19-18-25-12-6-7-13-28(25)34(27)35(32)30-15-9-8-14-29(30)33;1-15-21(16-9-3-2-4-10-16)25-23-20-14-8-6-12-18(20)17-11-5-7-13-19(17)22(23)24-15/h3-20H,21H2,1-2H3;2-14H,1H3.
What are the key properties of 10-methyl-9-(2-methyl-5-phenylphenyl)pentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene;2-methyl-3-phenylphenanthro[9,10-b]pyrazine?
10-methyl-9-(2-methyl-5-phenylphenyl)pentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene;2-methyl-3-phenylphenanthro[9,10-b]pyrazine has a molecular weight of 766.99 g/mol, XLogP of 15.43, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 10-methyl-9-(2-methyl-5-phenylphenyl)pentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene;2-methyl-3-phenylphenanthro[9,10-b]pyrazine is sourced from PubChem (CID 145390654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).