chrysene;9,10-dihydrophenanthrene;ethane;3-methylfluoranthene;phenanthrene;pyrene;9,9'-spirobi[fluorene];4,5,9,10-tetrahydropyrene

C140H146 — CID 157296506

IUPACchrysene;9,10-dihydrophenanthrene;ethane;3-methylfluoranthene;phenanthrene;pyrene;9,9'-spirobi[fluorene];4,5,9,10-tetrahydropyrene
SMILESCC.CC.CC.CC.CC.CC.CC.CC.CC.CC.Cc1ccc2c3c(cccc13)-c1ccccc1-2.c1cc2c3c(c1)CCc1cccc(c1-3)CC2.c1cc2ccc3cccc4ccc(c1)c2c34.c1ccc2c(c1)-c1ccccc1C21c2ccccc2-c2ccccc21.c1ccc2c(c1)CCc1ccccc1-2.c1ccc2c(c1)ccc1c3ccccc3ccc21.c1ccc2c(c1)ccc1ccccc12
InChIInChI=1S/C25H16.C18H12.C17H12.C16H14.C16H10.C14H12.C14H10.10C2H6/c1-5-13-21-17(9-1)18-10-2-6-14-22(18)25(21)23-15-7-3-11-19(23)20-12-4-8-16-24(20)25;1-3-7-15-13(5-1)9-11-18-16-8-4-2-6-14(16)10-12-17(15)18;1-11-9-10-16-14-6-3-2-5-13(14)15-8-4-7-12(11)17(15)16;2*1-3-11-7-9-13-5-2-6-14-10-8-12(4-1)15(11)16(13)14;2*1-3-7-13-11(5-1)9-10-12-6-2-4-8-14(12)13;10*1-2/h1-16H;1-12H;2-10H,1H3;1-6H,7-10H2;1-10H;1-8H,9-10H2;1-10H;10*1-2H3
InChIKeyBBKHDJWBPXHVOS-UHFFFAOYSA-N
MW1828.71 g/mol
LogP41.81
Rot. Bonds

About chrysene;9,10-dihydrophenanthrene;ethane;3-methylfluoranthene;phenanthrene;pyrene;9,9'-spirobi[fluorene];4,5,9,10-tetrahydropyrene

chrysene;9,10-dihydrophenanthrene;ethane;3-methylfluoranthene;phenanthrene;pyrene;9,9'-spirobi[fluorene];4,5,9,10-tetrahydropyrene (PubChem CID 157296506) has the molecular formula C140H146 and a molecular weight of 1828.71 g/mol. Its IUPAC name is chrysene;9,10-dihydrophenanthrene;ethane;3-methylfluoranthene;phenanthrene;pyrene;9,9'-spirobi[fluorene];4,5,9,10-tetrahydropyrene.

Molecular Properties

Compound Namechrysene;9,10-dihydrophenanthrene;ethane;3-methylfluoranthene;phenanthrene;pyrene;9,9'-spirobi[fluorene];4,5,9,10-tetrahydropyrene
PubChem CID157296506
Molecular FormulaC140H146
Molecular Weight1828.71 g/mol
Exact Mass1827.14
IUPAC Namechrysene;9,10-dihydrophenanthrene;ethane;3-methylfluoranthene;phenanthrene;pyrene;9,9'-spirobi[fluorene];4,5,9,10-tetrahydropyrene
SMILESCC.CC.CC.CC.CC.CC.CC.CC.CC.CC.Cc1ccc2c3c(cccc13)-c1ccccc1-2.c1cc2c3c(c1)CCc1cccc(c1-3)CC2.c1cc2ccc3cccc4ccc(c1)c2c34.c1ccc2c(c1)-c1ccccc1C21c2ccccc2-c2ccccc21.c1ccc2c(c1)CCc1ccccc1-2.c1ccc2c(c1)ccc1c3ccccc3ccc21.c1ccc2c(c1)ccc1ccccc12
InChIInChI=1S/C25H16.C18H12.C17H12.C16H14.C16H10.C14H12.C14H10.10C2H6/c1-5-13-21-17(9-1)18-10-2-6-14-22(18)25(21)23-15-7-3-11-19(23)20-12-4-8-16-24(20)25;1-3-7-15-13(5-1)9-11-18-16-8-4-2-6-14(16)10-12-17(15)18;1-11-9-10-16-14-6-3-2-5-13(14)15-8-4-7-12(11)17(15)16;2*1-3-11-7-9-13-5-2-6-14-10-8-12(4-1)15(11)16(13)14;2*1-3-7-13-11(5-1)9-10-12-6-2-4-8-14(12)13;10*1-2/h1-16H;1-12H;2-10H,1H3;1-6H,7-10H2;1-10H;1-8H,9-10H2;1-10H;10*1-2H3
InChIKeyBBKHDJWBPXHVOS-UHFFFAOYSA-N
XLogP41.81
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms140
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001828.71
LogP ≤ 541.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

bis(9,10-dihydrophenanthrene);9,9-dimethylfluorene;9,9-diphenylfluorene;ethane;3-methylfluoranthene;pyrene;9,9'-spirobi[fluorene];4,5,9,10-tetrahydropyrene
CID 159447619
16'-phenanthren-1-ylspiro[fluorene-9,9'-hexacyclo[10.10.1.02,10.03,8.013,18.019,23]tricosa-1(23),2(10),3,5,7,11,13(18),14,16,19,21-undecaene]
CID 58390390
tris(6,12-dihydroindeno[1,2-b]fluorene);ethane;phenanthrene;bis(9,9'-spirobi[fluorene])
CID 161230311
bis(6,12-dihydroindeno[1,2-b]fluorene);ethane;bis(9H-fluorene);phenanthrene;bis(9,9'-spirobi[fluorene])
CID 161124439
15-methylpentacyclo[10.7.1.02,11.03,8.016,20]icosa-1(19),2(11),3,5,7,9,12(20),13,15,17-decaene
CID 140872789
5'-(2-fluoranthen-3-ylphenyl)spiro[fluorene-9,25'-hexacyclo[12.11.0.02,7.08,13.015,24.018,23]pentacosa-1(14),2(7),3,5,8,10,12,15(24),16,18,20,22-dodecaene]
CID 140962963
anthracene;benzene;chrysene;9,9-dimethylfluorene;9,9-diphenylfluorene;9H-fluorene;naphthalene;phenanthrene;pyrene;9,9'-spirobi[fluorene]
CID 158056839
16'-phenanthren-2-ylspiro[fluorene-9,9'-hexacyclo[10.10.1.02,10.03,8.013,18.019,23]tricosa-1(23),2(10),3,5,7,11,13(18),14,16,19,21-undecaene]
CID 58390378
ethane;1-methylchrysene;6-methylchrysene;3-methylfluoranthene;1-methyltriphenylene;2-methyltriphenylene
CID 158817490
11,11-dimethylindeno[2,1-a]phenanthrene;ethane
CID 144670680
11,11-dimethylindeno[2,1-a]phenanthrene;ethane
CID 91470717
9,10-dihydrophenanthrene;phenanthrene
CID 159340402

Frequently Asked Questions

What is the IUPAC name of chrysene;9,10-dihydrophenanthrene;ethane;3-methylfluoranthene;phenanthrene;pyrene;9,9'-spirobi[fluorene];4,5,9,10-tetrahydropyrene?
The IUPAC name of chrysene;9,10-dihydrophenanthrene;ethane;3-methylfluoranthene;phenanthrene;pyrene;9,9'-spirobi[fluorene];4,5,9,10-tetrahydropyrene (CID 157296506) is chrysene;9,10-dihydrophenanthrene;ethane;3-methylfluoranthene;phenanthrene;pyrene;9,9'-spirobi[fluorene];4,5,9,10-tetrahydropyrene.
What is the SMILES notation for chrysene;9,10-dihydrophenanthrene;ethane;3-methylfluoranthene;phenanthrene;pyrene;9,9'-spirobi[fluorene];4,5,9,10-tetrahydropyrene?
The canonical SMILES for chrysene;9,10-dihydrophenanthrene;ethane;3-methylfluoranthene;phenanthrene;pyrene;9,9'-spirobi[fluorene];4,5,9,10-tetrahydropyrene is CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.Cc1ccc2c3c(cccc13)-c1ccccc1-2.c1cc2c3c(c1)CCc1cccc(c1-3)CC2.c1cc2ccc3cccc4ccc(c1)c2c34.c1ccc2c(c1)-c1ccccc1C21c2ccccc2-c2ccccc21.c1ccc2c(c1)CCc1ccccc1-2.c1ccc2c(c1)ccc1c3ccccc3ccc21.c1ccc2c(c1)ccc1ccccc12.
What is the InChIKey of chrysene;9,10-dihydrophenanthrene;ethane;3-methylfluoranthene;phenanthrene;pyrene;9,9'-spirobi[fluorene];4,5,9,10-tetrahydropyrene?
The InChIKey is BBKHDJWBPXHVOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H16.C18H12.C17H12.C16H14.C16H10.C14H12.C14H10.10C2H6/c1-5-13-21-17(9-1)18-10-2-6-14-22(18)25(21)23-15-7-3-11-19(23)20-12-4-8-16-24(20)25;1-3-7-15-13(5-1)9-11-18-16-8-4-2-6-14(16)10-12-17(15)18;1-11-9-10-16-14-6-3-2-5-13(14)15-8-4-7-12(11)17(15)16;2*1-3-11-7-9-13-5-2-6-14-10-8-12(4-1)15(11)16(13)14;2*1-3-7-13-11(5-1)9-10-12-6-2-4-8-14(12)13;10*1-2/h1-16H;1-12H;2-10H,1H3;1-6H,7-10H2;1-10H;1-8H,9-10H2;1-10H;10*1-2H3.
What are the key properties of chrysene;9,10-dihydrophenanthrene;ethane;3-methylfluoranthene;phenanthrene;pyrene;9,9'-spirobi[fluorene];4,5,9,10-tetrahydropyrene?
chrysene;9,10-dihydrophenanthrene;ethane;3-methylfluoranthene;phenanthrene;pyrene;9,9'-spirobi[fluorene];4,5,9,10-tetrahydropyrene has a molecular weight of 1828.71 g/mol, XLogP of 41.81, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for chrysene;9,10-dihydrophenanthrene;ethane;3-methylfluoranthene;phenanthrene;pyrene;9,9'-spirobi[fluorene];4,5,9,10-tetrahydropyrene is sourced from PubChem (CID 157296506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).