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

C61H44N2O2 — CID 90140416

IUPAC12,12-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
SMILESCc1cccc2c1oc1c(N(c3ccccc3)c3ccc4cc5c(cc4c3)C(C)(C)c3c-5ccc4cc(N(c5ccccc5)c5cccc6c5oc5c(C)cccc56)ccc34)cccc12
InChIInChI=1S/C61H44N2O2/c1-37-15-11-21-48-50-23-13-25-54(59(50)64-57(37)48)62(42-17-7-5-8-18-42)44-29-27-39-35-52-47-31-28-40-33-45(30-32-46(40)56(47)61(3,4)53(52)36-41(39)34-44)63(43-19-9-6-10-20-43)55-26-14-24-51-49-22-12-16-38(2)58(49)65-60(51)55/h5-36H,1-4H3
InChIKeyNCQOVBCPXSLQNV-UHFFFAOYSA-N
MW837.04 g/mol
LogP17.65
Rot. Bonds6

About 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

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 (PubChem CID 90140416) has the molecular formula C61H44N2O2 and a molecular weight of 837.04 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name12,12-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
PubChem CID90140416
Molecular FormulaC61H44N2O2
Molecular Weight837.04 g/mol
Exact Mass836.34
IUPAC Name12,12-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
SMILESCc1cccc2c1oc1c(N(c3ccccc3)c3ccc4cc5c(cc4c3)C(C)(C)c3c-5ccc4cc(N(c5ccccc5)c5cccc6c5oc5c(C)cccc56)ccc34)cccc12
InChIInChI=1S/C61H44N2O2/c1-37-15-11-21-48-50-23-13-25-54(59(50)64-57(37)48)62(42-17-7-5-8-18-42)44-29-27-39-35-52-47-31-28-40-33-45(30-32-46(40)56(47)61(3,4)53(52)36-41(39)34-44)63(43-19-9-6-10-20-43)55-26-14-24-51-49-22-12-16-38(2)58(49)65-60(51)55/h5-36H,1-4H3
InChIKeyNCQOVBCPXSLQNV-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-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 with MolForge

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Related Compounds

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
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
9-N,23-N-di(dibenzofuran-4-yl)-14,14,28,28-tetramethyl-9-N,23-N-diphenylheptacyclo[15.11.0.03,15.04,13.06,11.018,27.020,25]octacosa-1(17),2,4(13),5,7,9,11,15,18(27),19,21,23,25-tridecaene-9,23-diamine;14,14,28,28-tetramethyl-9-N,23-N-bis(2-methylphenyl)-9-N,23-N-diphenylheptacyclo[15.11.0.03,15.04,13.06,11.018,27.020,25]octacosa-1(17),2,4(13),5,7,9,11,15,18(27),19,21,23,25-tridecaene-9,23-diamine;14,14,28,28-tetramethyl-9-N,9-N,23-N,23-N-tetrakis(2-methylphenyl)heptacyclo[15.11.0.03,15.04,13.06,11.018,27.020,25]octacosa-1(17),2,4(13),5,7,9,11,15,18(27),19,21,23,25-tridecaene-9,23-diamine
CID 158488076
11,11-dimethyl-2-N,8-N-diphenyl-2-N,8-N-bis(6-phenyldibenzofuran-4-yl)benzo[b]fluorene-2,8-diamine
CID 90139814
11,11-dimethyl-3-N,3-N,9-N,9-N-tetraphenylbenzo[a]fluorene-3,9-diamine;11,11-dimethyl-2-N,2-N,8-N,8-N-tetraphenylbenzo[b]fluorene-2,8-diamine
CID 160909742
12,12-dimethyl-7-N,17-N-diphenyl-7-N,17-N-bis(6-phenylnaphtho[2,1-b][1]benzofuran-8-yl)pentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene-7,17-diamine
CID 126550533
6-tert-butyl-N-(12,12-dimethyl-7-pentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaenyl)-N-phenyldibenzofuran-4-amine
CID 90140228
7-N',17-N'-bis(6-ethyldibenzofuran-4-yl)-7-N',17-N'-diphenylspiro[fluorene-9,12'-pentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene]-7',17'-diamine;7-N',17-N'-bis(6-methyldibenzofuran-4-yl)-7-N',17-N'-diphenylspiro[fluorene-9,12'-pentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene]-7',17'-diamine
CID 160873998
N-(12,12-dimethyl-7-pentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaenyl)-12,12-dimethyl-N-triphenylen-2-ylpentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(13),2(11),3,5(10),6,8,14,16,18,20-decaen-7-amine
CID 130290148
N-(12,12-dimethyl-7-pentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaenyl)-12,12-dimethyl-N-naphthalen-2-ylpentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(13),2(11),3,5(10),6,8,14,16,18,20-decaen-7-amine
CID 130290147
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-tert-butyl-N-(11,11-dimethylbenzo[b]fluoren-2-yl)-N-phenyldibenzofuran-4-amine
CID 90139827

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1cccc2c1oc1c(N(c3ccccc3)c3ccc4cc5c(cc4c3)C(C)(C)c3c-5ccc4cc(N(c5ccccc5)c5cccc6c5oc5c(C)cccc56)ccc34)cccc12.
What is the InChIKey of 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?
The InChIKey is NCQOVBCPXSLQNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C61H44N2O2/c1-37-15-11-21-48-50-23-13-25-54(59(50)64-57(37)48)62(42-17-7-5-8-18-42)44-29-27-39-35-52-47-31-28-40-33-45(30-32-46(40)56(47)61(3,4)53(52)36-41(39)34-44)63(43-19-9-6-10-20-43)55-26-14-24-51-49-22-12-16-38(2)58(49)65-60(51)55/h5-36H,1-4H3.
What are the key properties of 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?
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 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-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 is sourced from PubChem (CID 90140416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).