12,12-dimethyl-3-N,17-N-bis(6-methyldibenzofuran-4-yl)-3-N,17-N-diphenylpentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),2,4,6,8,10,14(19),15,17,20-decaene-3,17-diamine

C61H44N2O2 — CID 90140433

IUPAC12,12-dimethyl-3-N,17-N-bis(6-methyldibenzofuran-4-yl)-3-N,17-N-diphenylpentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),2,4,6,8,10,14(19),15,17,20-decaene-3,17-diamine
SMILESCc1cccc2c1oc1c(N(c3ccccc3)c3ccc4c5c(ccc4c3)-c3c(cc4ccccc4c3N(c3ccccc3)c3cccc4c3oc3c(C)cccc34)C5(C)C)cccc12
InChIInChI=1S/C61H44N2O2/c1-37-17-13-25-46-48-27-15-29-52(59(48)64-57(37)46)62(41-20-7-5-8-21-41)43-32-34-44-40(35-43)31-33-50-54-51(61(3,4)55(44)50)36-39-19-11-12-24-45(39)56(54)63(42-22-9-6-10-23-42)53-30-16-28-49-47-26-14-18-38(2)58(47)65-60(49)53/h5-36H,1-4H3
InChIKeyNOCVUMIYPIDTRF-UHFFFAOYSA-N
MW837.04 g/mol
LogP17.65
Rot. Bonds6

About 12,12-dimethyl-3-N,17-N-bis(6-methyldibenzofuran-4-yl)-3-N,17-N-diphenylpentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),2,4,6,8,10,14(19),15,17,20-decaene-3,17-diamine

12,12-dimethyl-3-N,17-N-bis(6-methyldibenzofuran-4-yl)-3-N,17-N-diphenylpentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),2,4,6,8,10,14(19),15,17,20-decaene-3,17-diamine (PubChem CID 90140433) has the molecular formula C61H44N2O2 and a molecular weight of 837.04 g/mol. Its IUPAC name is 12,12-dimethyl-3-N,17-N-bis(6-methyldibenzofuran-4-yl)-3-N,17-N-diphenylpentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),2,4,6,8,10,14(19),15,17,20-decaene-3,17-diamine.

Molecular Properties

Compound Name12,12-dimethyl-3-N,17-N-bis(6-methyldibenzofuran-4-yl)-3-N,17-N-diphenylpentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),2,4,6,8,10,14(19),15,17,20-decaene-3,17-diamine
PubChem CID90140433
Molecular FormulaC61H44N2O2
Molecular Weight837.04 g/mol
Exact Mass836.34
IUPAC Name12,12-dimethyl-3-N,17-N-bis(6-methyldibenzofuran-4-yl)-3-N,17-N-diphenylpentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),2,4,6,8,10,14(19),15,17,20-decaene-3,17-diamine
SMILESCc1cccc2c1oc1c(N(c3ccccc3)c3ccc4c5c(ccc4c3)-c3c(cc4ccccc4c3N(c3ccccc3)c3cccc4c3oc3c(C)cccc34)C5(C)C)cccc12
InChIInChI=1S/C61H44N2O2/c1-37-17-13-25-46-48-27-15-29-52(59(48)64-57(37)46)62(41-20-7-5-8-21-41)43-32-34-44-40(35-43)31-33-50-54-51(61(3,4)55(44)50)36-39-19-11-12-24-45(39)56(54)63(42-22-9-6-10-23-42)53-30-16-28-49-47-26-14-18-38(2)58(47)65-60(49)53/h5-36H,1-4H3
InChIKeyNOCVUMIYPIDTRF-UHFFFAOYSA-N
XLogP17.65
TPSA32.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms65
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500837.04
LogP ≤ 517.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 12,12-dimethyl-3-N,17-N-bis(6-methyldibenzofuran-4-yl)-3-N,17-N-diphenylpentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),2,4,6,8,10,14(19),15,17,20-decaene-3,17-diamine with MolForge

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Related Compounds

12,12-dimethyl-7-N,17-N-bis(6-methyldibenzofuran-4-yl)-7-N,17-N-diphenylpentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),2(11),3,5,7,9,14(19),15,17,20-decaene-7,17-diamine
CID 90140416
N-(12,12-dimethyl-17-pentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),2,4,6,8,10,14(19),15,17,20-decaenyl)-N,6-diphenyldibenzofuran-4-amine
CID 90140458
5-N,20-N-bis(6-methyldibenzofuran-4-yl)-5-N,20-N,25,25-tetraphenylhexacyclo[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(23),19,21-dodecaene-5,20-diamine
CID 121431282
6-cyclohexyl-N-(12,12-dimethyl-17-pentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3,5,7,9,14(19),15,17,20-decaenyl)-N-phenyldibenzofuran-4-amine
CID 90140395
N-(12,12-dimethyl-17-pentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3,5,7,9,14(19),15,17,20-decaenyl)-N-(3-phenylphenyl)dibenzofuran-4-amine
CID 90140396
N-(12,12-dimethyl-3-pentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),2,4,6,8,10,14,16,18,20-decaenyl)-12,12-dimethyl-N-phenylpentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-17-amine
CID 130289901
7-N',17-N'-bis[6-(2-methylphenyl)dibenzofuran-4-yl]-7-N',17-N'-diphenylspiro[benzo[c]fluorene-7,12'-pentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(13),2(11),3,5(10),6,8,14(19),15,17,20-decaene]-7',17'-diamine
CID 137493502
7,7-dimethyl-5-N,9-N-bis(naphtho[1,2-b][1]benzofuran-10-yl)-5-N,9-N-diphenylbenzo[c]fluorene-5,9-diamine
CID 126550503
N-(12,12-dimethyl-9-pentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaenyl)-N,6-diphenyldibenzofuran-4-amine
CID 90140411
N-(12,12-dimethyl-17-pentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3,5,7,9,14(19),15,17,20-decaenyl)-12,12-dimethyl-N-phenylpentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3,5,7,9,14(19),15,17,20-decaen-17-amine
CID 130289772
N,N-bis(25,25-dimethyl-20-hexacyclo[12.11.0.02,7.08,13.015,24.018,23]pentacosa-1(14),2,4,6,8,10,12,15(24),16,18(23),19,21-dodecaenyl)dibenzofuran-4-amine
CID 121431599
N-(12,12-dimethyl-7-pentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(13),2(11),3,5(10),6,8,14,16,18,20-decaenyl)-17-[4-[(12,12-dimethyl-7-pentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(13),2(11),3,5(10),6,8,14,16,18,20-decaenyl)-(12,12-dimethyl-20-pentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaenyl)amino]phenyl]-12,12-dimethyl-N-phenylpentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),2,4,6,8,10,14(19),15,17,20-decaen-3-amine
CID 130296630

Frequently Asked Questions

What is the IUPAC name of 12,12-dimethyl-3-N,17-N-bis(6-methyldibenzofuran-4-yl)-3-N,17-N-diphenylpentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),2,4,6,8,10,14(19),15,17,20-decaene-3,17-diamine?
The IUPAC name of 12,12-dimethyl-3-N,17-N-bis(6-methyldibenzofuran-4-yl)-3-N,17-N-diphenylpentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),2,4,6,8,10,14(19),15,17,20-decaene-3,17-diamine (CID 90140433) is 12,12-dimethyl-3-N,17-N-bis(6-methyldibenzofuran-4-yl)-3-N,17-N-diphenylpentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),2,4,6,8,10,14(19),15,17,20-decaene-3,17-diamine.
What is the SMILES notation for 12,12-dimethyl-3-N,17-N-bis(6-methyldibenzofuran-4-yl)-3-N,17-N-diphenylpentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),2,4,6,8,10,14(19),15,17,20-decaene-3,17-diamine?
The canonical SMILES for 12,12-dimethyl-3-N,17-N-bis(6-methyldibenzofuran-4-yl)-3-N,17-N-diphenylpentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),2,4,6,8,10,14(19),15,17,20-decaene-3,17-diamine is Cc1cccc2c1oc1c(N(c3ccccc3)c3ccc4c5c(ccc4c3)-c3c(cc4ccccc4c3N(c3ccccc3)c3cccc4c3oc3c(C)cccc34)C5(C)C)cccc12.
What is the InChIKey of 12,12-dimethyl-3-N,17-N-bis(6-methyldibenzofuran-4-yl)-3-N,17-N-diphenylpentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),2,4,6,8,10,14(19),15,17,20-decaene-3,17-diamine?
The InChIKey is NOCVUMIYPIDTRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C61H44N2O2/c1-37-17-13-25-46-48-27-15-29-52(59(48)64-57(37)46)62(41-20-7-5-8-21-41)43-32-34-44-40(35-43)31-33-50-54-51(61(3,4)55(44)50)36-39-19-11-12-24-45(39)56(54)63(42-22-9-6-10-23-42)53-30-16-28-49-47-26-14-18-38(2)58(47)65-60(49)53/h5-36H,1-4H3.
What are the key properties of 12,12-dimethyl-3-N,17-N-bis(6-methyldibenzofuran-4-yl)-3-N,17-N-diphenylpentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),2,4,6,8,10,14(19),15,17,20-decaene-3,17-diamine?
12,12-dimethyl-3-N,17-N-bis(6-methyldibenzofuran-4-yl)-3-N,17-N-diphenylpentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),2,4,6,8,10,14(19),15,17,20-decaene-3,17-diamine has a molecular weight of 837.04 g/mol, XLogP of 17.65, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 12,12-dimethyl-3-N,17-N-bis(6-methyldibenzofuran-4-yl)-3-N,17-N-diphenylpentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),2,4,6,8,10,14(19),15,17,20-decaene-3,17-diamine is sourced from PubChem (CID 90140433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).