bis[3-[3-(14,14-dimethyl-6,10-diazapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(13),2,4(9),5,7,11,15,17,19-nonaen-10-yl)phenyl]phenyl]methanone

C65H46N4O — CID 66797698

IUPACbis[3-[3-(14,14-dimethyl-6,10-diazapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(13),2,4(9),5,7,11,15,17,19-nonaen-10-yl)phenyl]phenyl]methanone
SMILESCC1(C)c2ccccc2-c2cc3c4cnccc4n(-c4cccc(-c5cccc(C(=O)c6cccc(-c7cccc(-n8c9ccncc9c9cc%10c(cc98)C(C)(C)c8ccccc8-%10)c7)c6)c5)c4)c3cc21
InChIInChI=1S/C65H46N4O/c1-64(2)55-23-7-5-21-47(55)49-33-51-53-37-66-27-25-59(53)68(61(51)35-57(49)64)45-19-11-15-41(31-45)39-13-9-17-43(29-39)63(70)44-18-10-14-40(30-44)42-16-12-20-46(32-42)69-60-26-28-67-38-54(60)52-34-50-48-22-6-8-24-56(48)65(3,4)58(50)36-62(52)69/h5-38H,1-4H3
InChIKeyILAQUBHJQKEFCW-UHFFFAOYSA-N
MW899.11 g/mol
LogP15.85
Rot. Bonds6

About bis[3-[3-(14,14-dimethyl-6,10-diazapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(13),2,4(9),5,7,11,15,17,19-nonaen-10-yl)phenyl]phenyl]methanone

bis[3-[3-(14,14-dimethyl-6,10-diazapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(13),2,4(9),5,7,11,15,17,19-nonaen-10-yl)phenyl]phenyl]methanone (PubChem CID 66797698) has the molecular formula C65H46N4O and a molecular weight of 899.11 g/mol. Its IUPAC name is bis[3-[3-(14,14-dimethyl-6,10-diazapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(13),2,4(9),5,7,11,15,17,19-nonaen-10-yl)phenyl]phenyl]methanone.

Molecular Properties

Compound Namebis[3-[3-(14,14-dimethyl-6,10-diazapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(13),2,4(9),5,7,11,15,17,19-nonaen-10-yl)phenyl]phenyl]methanone
PubChem CID66797698
Molecular FormulaC65H46N4O
Molecular Weight899.11 g/mol
Exact Mass898.37
IUPAC Namebis[3-[3-(14,14-dimethyl-6,10-diazapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(13),2,4(9),5,7,11,15,17,19-nonaen-10-yl)phenyl]phenyl]methanone
SMILESCC1(C)c2ccccc2-c2cc3c4cnccc4n(-c4cccc(-c5cccc(C(=O)c6cccc(-c7cccc(-n8c9ccncc9c9cc%10c(cc98)C(C)(C)c8ccccc8-%10)c7)c6)c5)c4)c3cc21
InChIInChI=1S/C65H46N4O/c1-64(2)55-23-7-5-21-47(55)49-33-51-53-37-66-27-25-59(53)68(61(51)35-57(49)64)45-19-11-15-41(31-45)39-13-9-17-43(29-39)63(70)44-18-10-14-40(30-44)42-16-12-20-46(32-42)69-60-26-28-67-38-54(60)52-34-50-48-22-6-8-24-56(48)65(3,4)58(50)36-62(52)69/h5-38H,1-4H3
InChIKeyILAQUBHJQKEFCW-UHFFFAOYSA-N
XLogP15.85
TPSA52.71 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms70
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500899.11
LogP ≤ 515.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze bis[3-[3-(14,14-dimethyl-6,10-diazapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(13),2,4(9),5,7,11,15,17,19-nonaen-10-yl)phenyl]phenyl]methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of bis[3-[3-(14,14-dimethyl-6,10-diazapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(13),2,4(9),5,7,11,15,17,19-nonaen-10-yl)phenyl]phenyl]methanone?
The IUPAC name of bis[3-[3-(14,14-dimethyl-6,10-diazapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(13),2,4(9),5,7,11,15,17,19-nonaen-10-yl)phenyl]phenyl]methanone (CID 66797698) is bis[3-[3-(14,14-dimethyl-6,10-diazapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(13),2,4(9),5,7,11,15,17,19-nonaen-10-yl)phenyl]phenyl]methanone.
What is the SMILES notation for bis[3-[3-(14,14-dimethyl-6,10-diazapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(13),2,4(9),5,7,11,15,17,19-nonaen-10-yl)phenyl]phenyl]methanone?
The canonical SMILES for bis[3-[3-(14,14-dimethyl-6,10-diazapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(13),2,4(9),5,7,11,15,17,19-nonaen-10-yl)phenyl]phenyl]methanone is CC1(C)c2ccccc2-c2cc3c4cnccc4n(-c4cccc(-c5cccc(C(=O)c6cccc(-c7cccc(-n8c9ccncc9c9cc%10c(cc98)C(C)(C)c8ccccc8-%10)c7)c6)c5)c4)c3cc21.
What is the InChIKey of bis[3-[3-(14,14-dimethyl-6,10-diazapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(13),2,4(9),5,7,11,15,17,19-nonaen-10-yl)phenyl]phenyl]methanone?
The InChIKey is ILAQUBHJQKEFCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C65H46N4O/c1-64(2)55-23-7-5-21-47(55)49-33-51-53-37-66-27-25-59(53)68(61(51)35-57(49)64)45-19-11-15-41(31-45)39-13-9-17-43(29-39)63(70)44-18-10-14-40(30-44)42-16-12-20-46(32-42)69-60-26-28-67-38-54(60)52-34-50-48-22-6-8-24-56(48)65(3,4)58(50)36-62(52)69/h5-38H,1-4H3.
What are the key properties of bis[3-[3-(14,14-dimethyl-6,10-diazapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(13),2,4(9),5,7,11,15,17,19-nonaen-10-yl)phenyl]phenyl]methanone?
bis[3-[3-(14,14-dimethyl-6,10-diazapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(13),2,4(9),5,7,11,15,17,19-nonaen-10-yl)phenyl]phenyl]methanone has a molecular weight of 899.11 g/mol, XLogP of 15.85, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for bis[3-[3-(14,14-dimethyl-6,10-diazapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(13),2,4(9),5,7,11,15,17,19-nonaen-10-yl)phenyl]phenyl]methanone is sourced from PubChem (CID 66797698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).