2,7-bis(4-methoxy-2-phenylphenyl)-9,9-dimethylfluorene;13,27-dimethoxy-20,20-dimethylnonacyclo[19.16.0.02,19.04,17.05,10.011,16.023,36.024,29.030,35]heptatriaconta-1(21),2(19),3,5,7,9,11(16),12,14,17,22,24(29),25,27,30,32,34,36-octadecaene;trichloroiron

C82H64Cl3FeO4 — CID 157341684

IUPAC2,7-bis(4-methoxy-2-phenylphenyl)-9,9-dimethylfluorene;13,27-dimethoxy-20,20-dimethylnonacyclo[19.16.0.02,19.04,17.05,10.011,16.023,36.024,29.030,35]heptatriaconta-1(21),2(19),3,5,7,9,11(16),12,14,17,22,24(29),25,27,30,32,34,36-octadecaene;trichloroiron
SMILESCOc1ccc(-c2ccc3c(c2)C(C)(C)c2cc(-c4ccc(OC)cc4-c4ccccc4)ccc2-3)c(-c2ccccc2)c1.COc1ccc2c(c1)c1ccccc1c1cc3c(cc21)C(C)(C)c1cc2c4ccc(OC)cc4c4ccccc4c2cc1-3.Cl[Fe](Cl)Cl
InChIInChI=1S/C41H30O2.C41H34O2.3ClH.Fe/c1-41(2)39-21-35-29-15-13-23(42-3)17-31(29)25-9-5-7-11-27(25)33(35)19-37(39)38-20-34-28-12-8-6-10-26(28)32-18-24(43-4)14-16-30(32)36(34)22-40(38)41;1-41(2)39-23-29(33-21-17-31(42-3)25-37(33)27-11-7-5-8-12-27)15-19-35(39)36-20-16-30(24-40(36)41)34-22-18-32(43-4)26-38(34)28-13-9-6-10-14-28;;;;/h5-22H,1-4H3;5-26H,1-4H3;3*1H;/q;;;;;+3/p-3
InChIKeyBGLXGCUMWHWMKI-UHFFFAOYSA-K
MW1275.61 g/mol
LogP23.67
Rot. Bonds8

About 2,7-bis(4-methoxy-2-phenylphenyl)-9,9-dimethylfluorene;13,27-dimethoxy-20,20-dimethylnonacyclo[19.16.0.02,19.04,17.05,10.011,16.023,36.024,29.030,35]heptatriaconta-1(21),2(19),3,5,7,9,11(16),12,14,17,22,24(29),25,27,30,32,34,36-octadecaene;trichloroiron

2,7-bis(4-methoxy-2-phenylphenyl)-9,9-dimethylfluorene;13,27-dimethoxy-20,20-dimethylnonacyclo[19.16.0.02,19.04,17.05,10.011,16.023,36.024,29.030,35]heptatriaconta-1(21),2(19),3,5,7,9,11(16),12,14,17,22,24(29),25,27,30,32,34,36-octadecaene;trichloroiron (PubChem CID 157341684) has the molecular formula C82H64Cl3FeO4 and a molecular weight of 1275.61 g/mol. Its IUPAC name is 2,7-bis(4-methoxy-2-phenylphenyl)-9,9-dimethylfluorene;13,27-dimethoxy-20,20-dimethylnonacyclo[19.16.0.02,19.04,17.05,10.011,16.023,36.024,29.030,35]heptatriaconta-1(21),2(19),3,5,7,9,11(16),12,14,17,22,24(29),25,27,30,32,34,36-octadecaene;trichloroiron.

Molecular Properties

Compound Name2,7-bis(4-methoxy-2-phenylphenyl)-9,9-dimethylfluorene;13,27-dimethoxy-20,20-dimethylnonacyclo[19.16.0.02,19.04,17.05,10.011,16.023,36.024,29.030,35]heptatriaconta-1(21),2(19),3,5,7,9,11(16),12,14,17,22,24(29),25,27,30,32,34,36-octadecaene;trichloroiron
PubChem CID157341684
Molecular FormulaC82H64Cl3FeO4
Molecular Weight1275.61 g/mol
Exact Mass1273.32
IUPAC Name2,7-bis(4-methoxy-2-phenylphenyl)-9,9-dimethylfluorene;13,27-dimethoxy-20,20-dimethylnonacyclo[19.16.0.02,19.04,17.05,10.011,16.023,36.024,29.030,35]heptatriaconta-1(21),2(19),3,5,7,9,11(16),12,14,17,22,24(29),25,27,30,32,34,36-octadecaene;trichloroiron
SMILESCOc1ccc(-c2ccc3c(c2)C(C)(C)c2cc(-c4ccc(OC)cc4-c4ccccc4)ccc2-3)c(-c2ccccc2)c1.COc1ccc2c(c1)c1ccccc1c1cc3c(cc21)C(C)(C)c1cc2c4ccc(OC)cc4c4ccccc4c2cc1-3.Cl[Fe](Cl)Cl
InChIInChI=1S/C41H30O2.C41H34O2.3ClH.Fe/c1-41(2)39-21-35-29-15-13-23(42-3)17-31(29)25-9-5-7-11-27(25)33(35)19-37(39)38-20-34-28-12-8-6-10-26(28)32-18-24(43-4)14-16-30(32)36(34)22-40(38)41;1-41(2)39-23-29(33-21-17-31(42-3)25-37(33)27-11-7-5-8-12-27)15-19-35(39)36-20-16-30(24-40(36)41)34-22-18-32(43-4)26-38(34)28-13-9-6-10-14-28;;;;/h5-22H,1-4H3;5-26H,1-4H3;3*1H;/q;;;;;+3/p-3
InChIKeyBGLXGCUMWHWMKI-UHFFFAOYSA-K
XLogP23.67
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms90
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001275.61
LogP ≤ 523.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2,7-bis(4-methoxy-2-phenylphenyl)-9,9-dimethylfluorene;13,27-dimethoxy-20,20-dimethylnonacyclo[19.16.0.02,19.04,17.05,10.011,16.023,36.024,29.030,35]heptatriaconta-1(21),2(19),3,5,7,9,11(16),12,14,17,22,24(29),25,27,30,32,34,36-octadecaene;trichloroiron with MolForge

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Related Compounds

9-(7-methoxy-9,9-dimethylfluoren-2-yl)-10-[7-[10-(7-methoxy-9,9-dimethylfluoren-2-yl)anthracen-9-yl]-9,9-dimethylfluoren-2-yl]anthracene
CID 20822065
9-[7-(7-methoxy-9,9-dimethylfluoren-2-yl)-9,9-dimethylfluoren-2-yl]-10-(4-phenylphenyl)anthracene
CID 20822210
2-bromo-7-(4-methoxy-2-phenylphenyl)-9,9-dimethylfluorene;2-(4-methoxy-2-phenylphenyl)-9,9-dimethyl-7-(2-phenylphenyl)fluorene;(2-phenylphenyl)boronic acid
CID 161359304
25-chrysen-6-yl-22,22,32,32-tetramethyloctacyclo[16.14.0.03,16.04,9.010,15.019,31.021,29.023,28]dotriaconta-1(18),2,4,6,8,10,12,14,16,19(31),20,23(28),24,26,29-pentadecaene
CID 123959773
10,10-dimethyl-14,21-dinaphthalen-2-yl-7-(2-phenylphenyl)pentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,11,13,15,17,19-decaene
CID 58175484
2-[9,9-dimethyl-7-(2-phenylphenyl)fluoren-2-yl]-7-(2,5-diphenylphenyl)-9,9-dimethylfluorene
CID 58881189
2-[4-[4-[9,9-dimethyl-7-(2-phenylphenyl)fluoren-2-yl]phenyl]phenyl]-9,9-dimethyl-7-(2-phenylphenyl)fluorene
CID 58880971
2-[3-[6-(9,9-dimethyl-7-phenylfluoren-2-yl)naphthalen-2-yl]phenyl]triphenylene
CID 58569367
10,10-dimethyl-7,17-bis(4-phenylnaphthalen-1-yl)pentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1,3(11),4(9),5,7,12,14,16,18,20-decaene
CID 58175520
2-[3-[3,5-bis(7-methoxy-9,9-dimethylfluoren-2-yl)phenyl]-5-(7-methoxy-9,9-dimethylfluoren-2-yl)phenyl]-7-methoxy-9,9-dimethylfluorene
CID 59858743
2-(23,23-dimethyl-20-hexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17(22),18,20-dodecaenyl)-4-phenylquinazoline
CID 118472845
2'-bromo-7'-(4-methoxy-2-phenylphenyl)-9,9'-spirobi[fluorene]
CID 121482268

Frequently Asked Questions

What is the IUPAC name of 2,7-bis(4-methoxy-2-phenylphenyl)-9,9-dimethylfluorene;13,27-dimethoxy-20,20-dimethylnonacyclo[19.16.0.02,19.04,17.05,10.011,16.023,36.024,29.030,35]heptatriaconta-1(21),2(19),3,5,7,9,11(16),12,14,17,22,24(29),25,27,30,32,34,36-octadecaene;trichloroiron?
The IUPAC name of 2,7-bis(4-methoxy-2-phenylphenyl)-9,9-dimethylfluorene;13,27-dimethoxy-20,20-dimethylnonacyclo[19.16.0.02,19.04,17.05,10.011,16.023,36.024,29.030,35]heptatriaconta-1(21),2(19),3,5,7,9,11(16),12,14,17,22,24(29),25,27,30,32,34,36-octadecaene;trichloroiron (CID 157341684) is 2,7-bis(4-methoxy-2-phenylphenyl)-9,9-dimethylfluorene;13,27-dimethoxy-20,20-dimethylnonacyclo[19.16.0.02,19.04,17.05,10.011,16.023,36.024,29.030,35]heptatriaconta-1(21),2(19),3,5,7,9,11(16),12,14,17,22,24(29),25,27,30,32,34,36-octadecaene;trichloroiron.
What is the SMILES notation for 2,7-bis(4-methoxy-2-phenylphenyl)-9,9-dimethylfluorene;13,27-dimethoxy-20,20-dimethylnonacyclo[19.16.0.02,19.04,17.05,10.011,16.023,36.024,29.030,35]heptatriaconta-1(21),2(19),3,5,7,9,11(16),12,14,17,22,24(29),25,27,30,32,34,36-octadecaene;trichloroiron?
The canonical SMILES for 2,7-bis(4-methoxy-2-phenylphenyl)-9,9-dimethylfluorene;13,27-dimethoxy-20,20-dimethylnonacyclo[19.16.0.02,19.04,17.05,10.011,16.023,36.024,29.030,35]heptatriaconta-1(21),2(19),3,5,7,9,11(16),12,14,17,22,24(29),25,27,30,32,34,36-octadecaene;trichloroiron is COc1ccc(-c2ccc3c(c2)C(C)(C)c2cc(-c4ccc(OC)cc4-c4ccccc4)ccc2-3)c(-c2ccccc2)c1.COc1ccc2c(c1)c1ccccc1c1cc3c(cc21)C(C)(C)c1cc2c4ccc(OC)cc4c4ccccc4c2cc1-3.Cl[Fe](Cl)Cl.
What is the InChIKey of 2,7-bis(4-methoxy-2-phenylphenyl)-9,9-dimethylfluorene;13,27-dimethoxy-20,20-dimethylnonacyclo[19.16.0.02,19.04,17.05,10.011,16.023,36.024,29.030,35]heptatriaconta-1(21),2(19),3,5,7,9,11(16),12,14,17,22,24(29),25,27,30,32,34,36-octadecaene;trichloroiron?
The InChIKey is BGLXGCUMWHWMKI-UHFFFAOYSA-K. The full InChI is InChI=1S/C41H30O2.C41H34O2.3ClH.Fe/c1-41(2)39-21-35-29-15-13-23(42-3)17-31(29)25-9-5-7-11-27(25)33(35)19-37(39)38-20-34-28-12-8-6-10-26(28)32-18-24(43-4)14-16-30(32)36(34)22-40(38)41;1-41(2)39-23-29(33-21-17-31(42-3)25-37(33)27-11-7-5-8-12-27)15-19-35(39)36-20-16-30(24-40(36)41)34-22-18-32(43-4)26-38(34)28-13-9-6-10-14-28;;;;/h5-22H,1-4H3;5-26H,1-4H3;3*1H;/q;;;;;+3/p-3.
What are the key properties of 2,7-bis(4-methoxy-2-phenylphenyl)-9,9-dimethylfluorene;13,27-dimethoxy-20,20-dimethylnonacyclo[19.16.0.02,19.04,17.05,10.011,16.023,36.024,29.030,35]heptatriaconta-1(21),2(19),3,5,7,9,11(16),12,14,17,22,24(29),25,27,30,32,34,36-octadecaene;trichloroiron?
2,7-bis(4-methoxy-2-phenylphenyl)-9,9-dimethylfluorene;13,27-dimethoxy-20,20-dimethylnonacyclo[19.16.0.02,19.04,17.05,10.011,16.023,36.024,29.030,35]heptatriaconta-1(21),2(19),3,5,7,9,11(16),12,14,17,22,24(29),25,27,30,32,34,36-octadecaene;trichloroiron has a molecular weight of 1275.61 g/mol, XLogP of 23.67, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,7-bis(4-methoxy-2-phenylphenyl)-9,9-dimethylfluorene;13,27-dimethoxy-20,20-dimethylnonacyclo[19.16.0.02,19.04,17.05,10.011,16.023,36.024,29.030,35]heptatriaconta-1(21),2(19),3,5,7,9,11(16),12,14,17,22,24(29),25,27,30,32,34,36-octadecaene;trichloroiron is sourced from PubChem (CID 157341684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).