10-methoxy-5,5-bis(4-propan-2-yloxyphenyl)-6-oxapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2(7),3,8(13),9,11,15,17,19-nonaene;4-[9-methoxy-2-(4-methoxyphenyl)-5,7-dimethylbenzo[h]chromen-2-yl]-N,N-dimethylaniline

C71H69NO7 — CID 123776715

IUPAC10-methoxy-5,5-bis(4-propan-2-yloxyphenyl)-6-oxapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2(7),3,8(13),9,11,15,17,19-nonaene;4-[9-methoxy-2-(4-methoxyphenyl)-5,7-dimethylbenzo[h]chromen-2-yl]-N,N-dimethylaniline
SMILESCOc1ccc(C2(c3ccc(N(C)C)cc3)C=Cc3c(C)cc4c(C)cc(OC)cc4c3O2)cc1.COc1ccc2c3c(c4c(c2c1)OC(c1ccc(OC(C)C)cc1)(c1ccc(OC(C)C)cc1)C=C4)CCc1ccccc1-3
InChIInChI=1S/C40H38O4.C31H31NO3/c1-25(2)42-30-15-11-28(12-16-30)40(29-13-17-31(18-14-29)43-26(3)4)23-22-36-34-20-10-27-8-6-7-9-33(27)38(34)35-21-19-32(41-5)24-37(35)39(36)44-40;1-20-17-26(34-6)19-29-28(20)18-21(2)27-15-16-31(35-30(27)29,23-9-13-25(33-5)14-10-23)22-7-11-24(12-8-22)32(3)4/h6-9,11-19,21-26H,10,20H2,1-5H3;7-19H,1-6H3
InChIKeyIPBWNZBWJGIKFK-UHFFFAOYSA-N
MW1048.33 g/mol
LogP16.43
Rot. Bonds12

About 10-methoxy-5,5-bis(4-propan-2-yloxyphenyl)-6-oxapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2(7),3,8(13),9,11,15,17,19-nonaene;4-[9-methoxy-2-(4-methoxyphenyl)-5,7-dimethylbenzo[h]chromen-2-yl]-N,N-dimethylaniline

10-methoxy-5,5-bis(4-propan-2-yloxyphenyl)-6-oxapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2(7),3,8(13),9,11,15,17,19-nonaene;4-[9-methoxy-2-(4-methoxyphenyl)-5,7-dimethylbenzo[h]chromen-2-yl]-N,N-dimethylaniline (PubChem CID 123776715) has the molecular formula C71H69NO7 and a molecular weight of 1048.33 g/mol. Its IUPAC name is 10-methoxy-5,5-bis(4-propan-2-yloxyphenyl)-6-oxapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2(7),3,8(13),9,11,15,17,19-nonaene;4-[9-methoxy-2-(4-methoxyphenyl)-5,7-dimethylbenzo[h]chromen-2-yl]-N,N-dimethylaniline.

Molecular Properties

Compound Name10-methoxy-5,5-bis(4-propan-2-yloxyphenyl)-6-oxapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2(7),3,8(13),9,11,15,17,19-nonaene;4-[9-methoxy-2-(4-methoxyphenyl)-5,7-dimethylbenzo[h]chromen-2-yl]-N,N-dimethylaniline
PubChem CID123776715
Molecular FormulaC71H69NO7
Molecular Weight1048.33 g/mol
Exact Mass1047.51
IUPAC Name10-methoxy-5,5-bis(4-propan-2-yloxyphenyl)-6-oxapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2(7),3,8(13),9,11,15,17,19-nonaene;4-[9-methoxy-2-(4-methoxyphenyl)-5,7-dimethylbenzo[h]chromen-2-yl]-N,N-dimethylaniline
SMILESCOc1ccc(C2(c3ccc(N(C)C)cc3)C=Cc3c(C)cc4c(C)cc(OC)cc4c3O2)cc1.COc1ccc2c3c(c4c(c2c1)OC(c1ccc(OC(C)C)cc1)(c1ccc(OC(C)C)cc1)C=C4)CCc1ccccc1-3
InChIInChI=1S/C40H38O4.C31H31NO3/c1-25(2)42-30-15-11-28(12-16-30)40(29-13-17-31(18-14-29)43-26(3)4)23-22-36-34-20-10-27-8-6-7-9-33(27)38(34)35-21-19-32(41-5)24-37(35)39(36)44-40;1-20-17-26(34-6)19-29-28(20)18-21(2)27-15-16-31(35-30(27)29,23-9-13-25(33-5)14-10-23)22-7-11-24(12-8-22)32(3)4/h6-9,11-19,21-26H,10,20H2,1-5H3;7-19H,1-6H3
InChIKeyIPBWNZBWJGIKFK-UHFFFAOYSA-N
XLogP16.43
TPSA67.85 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms79
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001048.33
LogP ≤ 516.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 10-methoxy-5,5-bis(4-propan-2-yloxyphenyl)-6-oxapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2(7),3,8(13),9,11,15,17,19-nonaene;4-[9-methoxy-2-(4-methoxyphenyl)-5,7-dimethylbenzo[h]chromen-2-yl]-N,N-dimethylaniline?
The IUPAC name of 10-methoxy-5,5-bis(4-propan-2-yloxyphenyl)-6-oxapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2(7),3,8(13),9,11,15,17,19-nonaene;4-[9-methoxy-2-(4-methoxyphenyl)-5,7-dimethylbenzo[h]chromen-2-yl]-N,N-dimethylaniline (CID 123776715) is 10-methoxy-5,5-bis(4-propan-2-yloxyphenyl)-6-oxapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2(7),3,8(13),9,11,15,17,19-nonaene;4-[9-methoxy-2-(4-methoxyphenyl)-5,7-dimethylbenzo[h]chromen-2-yl]-N,N-dimethylaniline.
What is the SMILES notation for 10-methoxy-5,5-bis(4-propan-2-yloxyphenyl)-6-oxapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2(7),3,8(13),9,11,15,17,19-nonaene;4-[9-methoxy-2-(4-methoxyphenyl)-5,7-dimethylbenzo[h]chromen-2-yl]-N,N-dimethylaniline?
The canonical SMILES for 10-methoxy-5,5-bis(4-propan-2-yloxyphenyl)-6-oxapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2(7),3,8(13),9,11,15,17,19-nonaene;4-[9-methoxy-2-(4-methoxyphenyl)-5,7-dimethylbenzo[h]chromen-2-yl]-N,N-dimethylaniline is COc1ccc(C2(c3ccc(N(C)C)cc3)C=Cc3c(C)cc4c(C)cc(OC)cc4c3O2)cc1.COc1ccc2c3c(c4c(c2c1)OC(c1ccc(OC(C)C)cc1)(c1ccc(OC(C)C)cc1)C=C4)CCc1ccccc1-3.
What is the InChIKey of 10-methoxy-5,5-bis(4-propan-2-yloxyphenyl)-6-oxapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2(7),3,8(13),9,11,15,17,19-nonaene;4-[9-methoxy-2-(4-methoxyphenyl)-5,7-dimethylbenzo[h]chromen-2-yl]-N,N-dimethylaniline?
The InChIKey is IPBWNZBWJGIKFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H38O4.C31H31NO3/c1-25(2)42-30-15-11-28(12-16-30)40(29-13-17-31(18-14-29)43-26(3)4)23-22-36-34-20-10-27-8-6-7-9-33(27)38(34)35-21-19-32(41-5)24-37(35)39(36)44-40;1-20-17-26(34-6)19-29-28(20)18-21(2)27-15-16-31(35-30(27)29,23-9-13-25(33-5)14-10-23)22-7-11-24(12-8-22)32(3)4/h6-9,11-19,21-26H,10,20H2,1-5H3;7-19H,1-6H3.
What are the key properties of 10-methoxy-5,5-bis(4-propan-2-yloxyphenyl)-6-oxapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2(7),3,8(13),9,11,15,17,19-nonaene;4-[9-methoxy-2-(4-methoxyphenyl)-5,7-dimethylbenzo[h]chromen-2-yl]-N,N-dimethylaniline?
10-methoxy-5,5-bis(4-propan-2-yloxyphenyl)-6-oxapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2(7),3,8(13),9,11,15,17,19-nonaene;4-[9-methoxy-2-(4-methoxyphenyl)-5,7-dimethylbenzo[h]chromen-2-yl]-N,N-dimethylaniline has a molecular weight of 1048.33 g/mol, XLogP of 16.43, 12 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 10-methoxy-5,5-bis(4-propan-2-yloxyphenyl)-6-oxapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2(7),3,8(13),9,11,15,17,19-nonaene;4-[9-methoxy-2-(4-methoxyphenyl)-5,7-dimethylbenzo[h]chromen-2-yl]-N,N-dimethylaniline is sourced from PubChem (CID 123776715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).