4-[2-[4-(dimethylamino)phenyl]-7,9-dimethoxy-5-methylbenzo[h]chromen-2-yl]-N,N-dimethylaniline;4-[4-[3-(3-fluorophenyl)-6-morpholin-4-ylbenzo[f]chromen-3-yl]phenyl]morpholine;bis(4-[4-(10-methoxy-5-phenylspiro[6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8(13),9,11,15,17,19-nonaene-21,15'-tetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5(14),6,8(13),9,11-heptaene]-5-yl)phenyl]morpholine)

C167H139FN6O12 — CID 162262083

About 4-[2-[4-(dimethylamino)phenyl]-7,9-dimethoxy-5-methylbenzo[h]chromen-2-yl]-N,N-dimethylaniline;4-[4-[3-(3-fluorophenyl)-6-morpholin-4-ylbenzo[f]chromen-3-yl]phenyl]morpholine;bis(4-[4-(10-methoxy-5-phenylspiro[6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8(13),9,11,15,17,19-nonaene-21,15'-tetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5(14),6,8(13),9,11-heptaene]-5-yl)phenyl]morpholine)

4-[2-[4-(dimethylamino)phenyl]-7,9-dimethoxy-5-methylbenzo[h]chromen-2-yl]-N,N-dimethylaniline;4-[4-[3-(3-fluorophenyl)-6-morpholin-4-ylbenzo[f]chromen-3-yl]phenyl]morpholine;bis(4-[4-(10-methoxy-5-phenylspiro[6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8(13),9,11,15,17,19-nonaene-21,15'-tetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5(14),6,8(13),9,11-heptaene]-5-yl)phenyl]morpholine) (PubChem CID 162262083) has the molecular formula C167H139FN6O12 and a molecular weight of 2440.98 g/mol. Its IUPAC name is 4-[2-[4-(dimethylamino)phenyl]-7,9-dimethoxy-5-methylbenzo[h]chromen-2-yl]-N,N-dimethylaniline;4-[4-[3-(3-fluorophenyl)-6-morpholin-4-ylbenzo[f]chromen-3-yl]phenyl]morpholine;bis(4-[4-(10-methoxy-5-phenylspiro[6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8(13),9,11,15,17,19-nonaene-21,15'-tetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5(14),6,8(13),9,11-heptaene]-5-yl)phenyl]morpholine).

Molecular Properties

• Compound Name: 4-[2-[4-(dimethylamino)phenyl]-7,9-dimethoxy-5-methylbenzo[h]chromen-2-yl]-N,N-dimethylaniline;4-[4-[3-(3-fluorophenyl)-6-morpholin-4-ylbenzo[f]chromen-3-yl]phenyl]morpholine;bis(4-[4-(10-methoxy-5-phenylspiro[6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8(13),9,11,15,17,19-nonaene-21,15'-tetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5(14),6,8(13),9,11-heptaene]-5-yl)phenyl]morpholine)
• PubChem CID: 162262083
• Molecular Formula: C167H139FN6O12
• Molecular Weight: 2440.98 g/mol
• Exact Mass: 2439.04
• IUPAC Name: 4-[2-[4-(dimethylamino)phenyl]-7,9-dimethoxy-5-methylbenzo[h]chromen-2-yl]-N,N-dimethylaniline;4-[4-[3-(3-fluorophenyl)-6-morpholin-4-ylbenzo[f]chromen-3-yl]phenyl]morpholine;bis(4-[4-(10-methoxy-5-phenylspiro[6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8(13),9,11,15,17,19-nonaene-21,15'-tetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5(14),6,8(13),9,11-heptaene]-5-yl)phenyl]morpholine)
• SMILES: COc1cc(OC)c2cc(C)c3c(c2c1)OC(c1ccc(N(C)C)cc1)(c1ccc(N(C)C)cc1)C=C3.COc1ccc2c3c(c4c(c2c1)OC(c1ccccc1)(c1ccc(N2CCOCC2)cc1)C=C4)C1(c2ccccc2-3)c2cccc3ccc4cccc1c4c23.COc1ccc2c3c(c4c(c2c1)OC(c1ccccc1)(c1ccc(N2CCOCC2)cc1)C=C4)C1(c2ccccc2-3)c2cccc3ccc4cccc1c4c23.Fc1cccc(C2(c3ccc(N4CCOCC4)cc3)C=Cc3c(cc(N4CCOCC4)c4ccccc34)O2)c1
• InChI: InChI=1S/2C51H37NO3.C33H31FN2O3.C32H34N2O3/c2*1-53-37-23-24-38-41(31-37)49-40(25-26-50(55-49,34-11-3-2-4-12-34)35-19-21-36(22-20-35)52-27-29-54-30-28-52)48-47(38)39-13-5-6-14-42(39)51(48)43-15-7-9-32-17-18-33-10-8-16-44(51)46(33)45(32)43;34-26-5-3-4-25(22-26)33(24-8-10-27(11-9-24)35-14-18-37-19-15-35)13-12-30-28-6-1-2-7-29(28)31(23-32(30)39-33)36-16-20-38-21-17-36;1-21-18-28-29(19-26(35-6)20-30(28)36-7)31-27(21)16-17-32(37-31,22-8-12-24(13-9-22)33(2)3)23-10-14-25(15-11-23)34(4)5/h2*2-26,31H,27-30H2,1H3;1-13,22-23H,14-21H2;8-20H,1-7H3
• InChIKey: ZZJSNKAPXCGPRJ-UHFFFAOYSA-N
• XLogP: 34.68
• TPSA: 130.20 Ų
• H-Bond Acceptors: 18
• Rotatable Bonds: 18
• Heavy Atoms: 186
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2440.98
LogP ≤ 5	34.68
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_F(14)', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[2-[4-(dimethylamino)phenyl]-7,9-dimethoxy-5-methylbenzo[h]chromen-2-yl]-N,N-dimethylaniline;4-[4-[3-(3-fluorophenyl)-6-morpholin-4-ylbenzo[f]chromen-3-yl]phenyl]morpholine;bis(4-[4-(10-methoxy-5-phenylspiro[6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8(13),9,11,15,17,19-nonaene-21,15'-tetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5(14),6,8(13),9,11-heptaene]-5-yl)phenyl]morpholine)?

The IUPAC name of 4-[2-[4-(dimethylamino)phenyl]-7,9-dimethoxy-5-methylbenzo[h]chromen-2-yl]-N,N-dimethylaniline;4-[4-[3-(3-fluorophenyl)-6-morpholin-4-ylbenzo[f]chromen-3-yl]phenyl]morpholine;bis(4-[4-(10-methoxy-5-phenylspiro[6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8(13),9,11,15,17,19-nonaene-21,15'-tetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5(14),6,8(13),9,11-heptaene]-5-yl)phenyl]morpholine) (CID 162262083) is 4-[2-[4-(dimethylamino)phenyl]-7,9-dimethoxy-5-methylbenzo[h]chromen-2-yl]-N,N-dimethylaniline;4-[4-[3-(3-fluorophenyl)-6-morpholin-4-ylbenzo[f]chromen-3-yl]phenyl]morpholine;bis(4-[4-(10-methoxy-5-phenylspiro[6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8(13),9,11,15,17,19-nonaene-21,15'-tetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5(14),6,8(13),9,11-heptaene]-5-yl)phenyl]morpholine).

What is the SMILES notation for 4-[2-[4-(dimethylamino)phenyl]-7,9-dimethoxy-5-methylbenzo[h]chromen-2-yl]-N,N-dimethylaniline;4-[4-[3-(3-fluorophenyl)-6-morpholin-4-ylbenzo[f]chromen-3-yl]phenyl]morpholine;bis(4-[4-(10-methoxy-5-phenylspiro[6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8(13),9,11,15,17,19-nonaene-21,15'-tetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5(14),6,8(13),9,11-heptaene]-5-yl)phenyl]morpholine)?

The canonical SMILES for 4-[2-[4-(dimethylamino)phenyl]-7,9-dimethoxy-5-methylbenzo[h]chromen-2-yl]-N,N-dimethylaniline;4-[4-[3-(3-fluorophenyl)-6-morpholin-4-ylbenzo[f]chromen-3-yl]phenyl]morpholine;bis(4-[4-(10-methoxy-5-phenylspiro[6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8(13),9,11,15,17,19-nonaene-21,15'-tetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5(14),6,8(13),9,11-heptaene]-5-yl)phenyl]morpholine) is COc1cc(OC)c2cc(C)c3c(c2c1)OC(c1ccc(N(C)C)cc1)(c1ccc(N(C)C)cc1)C=C3.COc1ccc2c3c(c4c(c2c1)OC(c1ccccc1)(c1ccc(N2CCOCC2)cc1)C=C4)C1(c2ccccc2-3)c2cccc3ccc4cccc1c4c23.COc1ccc2c3c(c4c(c2c1)OC(c1ccccc1)(c1ccc(N2CCOCC2)cc1)C=C4)C1(c2ccccc2-3)c2cccc3ccc4cccc1c4c23.Fc1cccc(C2(c3ccc(N4CCOCC4)cc3)C=Cc3c(cc(N4CCOCC4)c4ccccc34)O2)c1.

What is the InChIKey of 4-[2-[4-(dimethylamino)phenyl]-7,9-dimethoxy-5-methylbenzo[h]chromen-2-yl]-N,N-dimethylaniline;4-[4-[3-(3-fluorophenyl)-6-morpholin-4-ylbenzo[f]chromen-3-yl]phenyl]morpholine;bis(4-[4-(10-methoxy-5-phenylspiro[6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8(13),9,11,15,17,19-nonaene-21,15'-tetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5(14),6,8(13),9,11-heptaene]-5-yl)phenyl]morpholine)?

The InChIKey is ZZJSNKAPXCGPRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/2C51H37NO3.C33H31FN2O3.C32H34N2O3/c2*1-53-37-23-24-38-41(31-37)49-40(25-26-50(55-49,34-11-3-2-4-12-34)35-19-21-36(22-20-35)52-27-29-54-30-28-52)48-47(38)39-13-5-6-14-42(39)51(48)43-15-7-9-32-17-18-33-10-8-16-44(51)46(33)45(32)43;34-26-5-3-4-25(22-26)33(24-8-10-27(11-9-24)35-14-18-37-19-15-35)13-12-30-28-6-1-2-7-29(28)31(23-32(30)39-33)36-16-20-38-21-17-36;1-21-18-28-29(19-26(35-6)20-30(28)36-7)31-27(21)16-17-32(37-31,22-8-12-24(13-9-22)33(2)3)23-10-14-25(15-11-23)34(4)5/h2*2-26,31H,27-30H2,1H3;1-13,22-23H,14-21H2;8-20H,1-7H3.

What are the key properties of 4-[2-[4-(dimethylamino)phenyl]-7,9-dimethoxy-5-methylbenzo[h]chromen-2-yl]-N,N-dimethylaniline;4-[4-[3-(3-fluorophenyl)-6-morpholin-4-ylbenzo[f]chromen-3-yl]phenyl]morpholine;bis(4-[4-(10-methoxy-5-phenylspiro[6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8(13),9,11,15,17,19-nonaene-21,15'-tetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5(14),6,8(13),9,11-heptaene]-5-yl)phenyl]morpholine)?

4-[2-[4-(dimethylamino)phenyl]-7,9-dimethoxy-5-methylbenzo[h]chromen-2-yl]-N,N-dimethylaniline;4-[4-[3-(3-fluorophenyl)-6-morpholin-4-ylbenzo[f]chromen-3-yl]phenyl]morpholine;bis(4-[4-(10-methoxy-5-phenylspiro[6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8(13),9,11,15,17,19-nonaene-21,15'-tetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5(14),6,8(13),9,11-heptaene]-5-yl)phenyl]morpholine) has a molecular weight of 2440.98 g/mol, XLogP of 34.68, 18 rotatable bonds, 0 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[4-(dimethylamino)phenyl]-7,9-dimethoxy-5-methylbenzo[h]chromen-2-yl]-N,N-dimethylaniline;4-[4-[3-(3-fluorophenyl)-6-morpholin-4-ylbenzo[f]chromen-3-yl]phenyl]morpholine;bis(4-[4-(10-methoxy-5-phenylspiro[6-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,8(13),9,11,15,17,19-nonaene-21,15'-tetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5(14),6,8(13),9,11-heptaene]-5-yl)phenyl]morpholine) is sourced from PubChem (CID 162262083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).