3,10-diphenylheptacyclo[14.10.1.02,11.04,9.012,27.017,25.018,23]heptacosa-1(27),2,4,6,8,10,12,14,16,18,20,22,25-tridecaene;3-(2-nitrophenyl)-7,12-diphenylbenzo[k]fluoranthene;triphenylphosphane

C95H62NO2P — CID 159897442

IUPAC3,10-diphenylheptacyclo[14.10.1.02,11.04,9.012,27.017,25.018,23]heptacosa-1(27),2,4,6,8,10,12,14,16,18,20,22,25-tridecaene;3-(2-nitrophenyl)-7,12-diphenylbenzo[k]fluoranthene;triphenylphosphane
SMILESO=[N+]([O-])c1ccccc1-c1ccc2c3c(cccc13)-c1c-2c(-c2ccccc2)c2ccccc2c1-c1ccccc1.c1ccc(-c2c3c(c(-c4ccccc4)c4ccccc24)-c2cc4c(c5cccc-3c25)-c2ccccc2C4)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C39H24.C38H23NO2.C18H15P/c1-3-12-24(13-4-1)35-29-18-9-10-19-30(29)36(25-14-5-2-6-15-25)39-33-23-27-22-26-16-7-8-17-28(26)34(27)31-20-11-21-32(37(31)33)38(35)39;40-39(41)33-21-10-9-16-27(33)26-22-23-32-36-28(26)19-11-20-31(36)37-34(24-12-3-1-4-13-24)29-17-7-8-18-30(29)35(38(32)37)25-14-5-2-6-15-25;1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18/h1-21,23H,22H2;1-23H;1-15H
InChIKeyNVNFYDYCAOLPPZ-UHFFFAOYSA-N
MW1280.52 g/mol
LogP24.54
Rot. Bonds9

About 3,10-diphenylheptacyclo[14.10.1.02,11.04,9.012,27.017,25.018,23]heptacosa-1(27),2,4,6,8,10,12,14,16,18,20,22,25-tridecaene;3-(2-nitrophenyl)-7,12-diphenylbenzo[k]fluoranthene;triphenylphosphane

3,10-diphenylheptacyclo[14.10.1.02,11.04,9.012,27.017,25.018,23]heptacosa-1(27),2,4,6,8,10,12,14,16,18,20,22,25-tridecaene;3-(2-nitrophenyl)-7,12-diphenylbenzo[k]fluoranthene;triphenylphosphane (PubChem CID 159897442) has the molecular formula C95H62NO2P and a molecular weight of 1280.52 g/mol. Its IUPAC name is 3,10-diphenylheptacyclo[14.10.1.02,11.04,9.012,27.017,25.018,23]heptacosa-1(27),2,4,6,8,10,12,14,16,18,20,22,25-tridecaene;3-(2-nitrophenyl)-7,12-diphenylbenzo[k]fluoranthene;triphenylphosphane.

Molecular Properties

Compound Name3,10-diphenylheptacyclo[14.10.1.02,11.04,9.012,27.017,25.018,23]heptacosa-1(27),2,4,6,8,10,12,14,16,18,20,22,25-tridecaene;3-(2-nitrophenyl)-7,12-diphenylbenzo[k]fluoranthene;triphenylphosphane
PubChem CID159897442
Molecular FormulaC95H62NO2P
Molecular Weight1280.52 g/mol
Exact Mass1279.45
IUPAC Name3,10-diphenylheptacyclo[14.10.1.02,11.04,9.012,27.017,25.018,23]heptacosa-1(27),2,4,6,8,10,12,14,16,18,20,22,25-tridecaene;3-(2-nitrophenyl)-7,12-diphenylbenzo[k]fluoranthene;triphenylphosphane
SMILESO=[N+]([O-])c1ccccc1-c1ccc2c3c(cccc13)-c1c-2c(-c2ccccc2)c2ccccc2c1-c1ccccc1.c1ccc(-c2c3c(c(-c4ccccc4)c4ccccc24)-c2cc4c(c5cccc-3c25)-c2ccccc2C4)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C39H24.C38H23NO2.C18H15P/c1-3-12-24(13-4-1)35-29-18-9-10-19-30(29)36(25-14-5-2-6-15-25)39-33-23-27-22-26-16-7-8-17-28(26)34(27)31-20-11-21-32(37(31)33)38(35)39;40-39(41)33-21-10-9-16-27(33)26-22-23-32-36-28(26)19-11-20-31(36)37-34(24-12-3-1-4-13-24)29-17-7-8-18-30(29)35(38(32)37)25-14-5-2-6-15-25;1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18/h1-21,23H,22H2;1-23H;1-15H
InChIKeyNVNFYDYCAOLPPZ-UHFFFAOYSA-N
XLogP24.54
TPSA43.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms99
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001280.52
LogP ≤ 524.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze 3,10-diphenylheptacyclo[14.10.1.02,11.04,9.012,27.017,25.018,23]heptacosa-1(27),2,4,6,8,10,12,14,16,18,20,22,25-tridecaene;3-(2-nitrophenyl)-7,12-diphenylbenzo[k]fluoranthene;triphenylphosphane with MolForge

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Related Compounds

27-nitrooctacyclo[20.7.1.02,21.03,11.04,9.012,20.013,18.026,30]triaconta-1(30),2,4,6,8,11,13,15,17,20,22,24,26,28-tetradecaene
CID 177480209
12-phenyl-7-(4-phenylphenyl)-4-[12-phenyl-7-(4-phenylphenyl)benzo[k]fluoranthen-4-yl]benzo[k]fluoranthene
CID 58988853
[4-(7,12-diphenylbenzo[k]fluoranthen-3-yl)phenyl]-phenyl-(2-phenylphenyl)phosphane
CID 144896528
7,12-diphenyl-3-(10-phenylanthracen-9-yl)benzo[k]fluoranthene
CID 58988922
(7,12-diphenylbenzo[k]fluoranthen-3-yl)-phenyl-(2-phenylphenyl)phosphane
CID 144896315
7,12-diphenyl-3-[3-(4-phenylphenyl)phenyl]benzo[k]fluoranthene;ethane
CID 143739700
3-[9,10-diphenyl-7,12-bis(4-phenylphenyl)benzo[k]fluoranthen-3-yl]-9,10-diphenyl-7,12-bis(4-phenylphenyl)benzo[k]fluoranthene
CID 58988857
3-(7,10-diphenylfluoranthen-3-yl)-7,9,10,12-tetraphenylbenzo[k]fluoranthene
CID 58988912
3-[7-(7,10-diphenylfluoranthen-3-yl)-9H-fluoren-2-yl]-7,10-diphenylfluoranthene
CID 58645140
diphenyl-[4-(12-phenylbenzo[k]fluoranthen-7-yl)naphthalen-1-yl]phosphane
CID 144896174
diphenyl-[6-(12-phenylbenzo[k]fluoranthen-7-yl)naphthalen-2-yl]phosphane
CID 144896186
7-(7,12-diphenylbenzo[k]fluoranthen-3-yl)-4-(7,8,9,10-tetraphenylfluoranthen-3-yl)-2,1,3-benzothiadiazole
CID 58988854

Frequently Asked Questions

What is the IUPAC name of 3,10-diphenylheptacyclo[14.10.1.02,11.04,9.012,27.017,25.018,23]heptacosa-1(27),2,4,6,8,10,12,14,16,18,20,22,25-tridecaene;3-(2-nitrophenyl)-7,12-diphenylbenzo[k]fluoranthene;triphenylphosphane?
The IUPAC name of 3,10-diphenylheptacyclo[14.10.1.02,11.04,9.012,27.017,25.018,23]heptacosa-1(27),2,4,6,8,10,12,14,16,18,20,22,25-tridecaene;3-(2-nitrophenyl)-7,12-diphenylbenzo[k]fluoranthene;triphenylphosphane (CID 159897442) is 3,10-diphenylheptacyclo[14.10.1.02,11.04,9.012,27.017,25.018,23]heptacosa-1(27),2,4,6,8,10,12,14,16,18,20,22,25-tridecaene;3-(2-nitrophenyl)-7,12-diphenylbenzo[k]fluoranthene;triphenylphosphane.
What is the SMILES notation for 3,10-diphenylheptacyclo[14.10.1.02,11.04,9.012,27.017,25.018,23]heptacosa-1(27),2,4,6,8,10,12,14,16,18,20,22,25-tridecaene;3-(2-nitrophenyl)-7,12-diphenylbenzo[k]fluoranthene;triphenylphosphane?
The canonical SMILES for 3,10-diphenylheptacyclo[14.10.1.02,11.04,9.012,27.017,25.018,23]heptacosa-1(27),2,4,6,8,10,12,14,16,18,20,22,25-tridecaene;3-(2-nitrophenyl)-7,12-diphenylbenzo[k]fluoranthene;triphenylphosphane is O=[N+]([O-])c1ccccc1-c1ccc2c3c(cccc13)-c1c-2c(-c2ccccc2)c2ccccc2c1-c1ccccc1.c1ccc(-c2c3c(c(-c4ccccc4)c4ccccc24)-c2cc4c(c5cccc-3c25)-c2ccccc2C4)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of 3,10-diphenylheptacyclo[14.10.1.02,11.04,9.012,27.017,25.018,23]heptacosa-1(27),2,4,6,8,10,12,14,16,18,20,22,25-tridecaene;3-(2-nitrophenyl)-7,12-diphenylbenzo[k]fluoranthene;triphenylphosphane?
The InChIKey is NVNFYDYCAOLPPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H24.C38H23NO2.C18H15P/c1-3-12-24(13-4-1)35-29-18-9-10-19-30(29)36(25-14-5-2-6-15-25)39-33-23-27-22-26-16-7-8-17-28(26)34(27)31-20-11-21-32(37(31)33)38(35)39;40-39(41)33-21-10-9-16-27(33)26-22-23-32-36-28(26)19-11-20-31(36)37-34(24-12-3-1-4-13-24)29-17-7-8-18-30(29)35(38(32)37)25-14-5-2-6-15-25;1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18/h1-21,23H,22H2;1-23H;1-15H.
What are the key properties of 3,10-diphenylheptacyclo[14.10.1.02,11.04,9.012,27.017,25.018,23]heptacosa-1(27),2,4,6,8,10,12,14,16,18,20,22,25-tridecaene;3-(2-nitrophenyl)-7,12-diphenylbenzo[k]fluoranthene;triphenylphosphane?
3,10-diphenylheptacyclo[14.10.1.02,11.04,9.012,27.017,25.018,23]heptacosa-1(27),2,4,6,8,10,12,14,16,18,20,22,25-tridecaene;3-(2-nitrophenyl)-7,12-diphenylbenzo[k]fluoranthene;triphenylphosphane has a molecular weight of 1280.52 g/mol, XLogP of 24.54, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,10-diphenylheptacyclo[14.10.1.02,11.04,9.012,27.017,25.018,23]heptacosa-1(27),2,4,6,8,10,12,14,16,18,20,22,25-tridecaene;3-(2-nitrophenyl)-7,12-diphenylbenzo[k]fluoranthene;triphenylphosphane is sourced from PubChem (CID 159897442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).