9,9-bis(3-methylphenyl)-6-N,12-N-bis(4-methylphenyl)-6-N,12-N-bis[4-(2-methylphenyl)phenyl]-20-oxa-9-silapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3(8),4,6,11,14,16,18-nonaene-6,12-diamine

C72H58N2OSi — CID 156630650

IUPAC9,9-bis(3-methylphenyl)-6-N,12-N-bis(4-methylphenyl)-6-N,12-N-bis[4-(2-methylphenyl)phenyl]-20-oxa-9-silapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3(8),4,6,11,14,16,18-nonaene-6,12-diamine
SMILESCc1ccc(N(c2ccc(-c3ccccc3C)cc2)c2ccc3c(c2)[Si](c2cccc(C)c2)(c2cccc(C)c2)c2cc(N(c4ccc(C)cc4)c4ccc(-c5ccccc5C)cc4)c4c(oc5ccccc54)c2-3)cc1
InChIInChI=1S/C72H58N2OSi/c1-47-25-33-55(34-26-47)73(56-37-29-53(30-38-56)62-21-9-7-17-51(62)5)59-41-42-65-68(45-59)76(60-19-13-15-49(3)43-60,61-20-14-16-50(4)44-61)69-46-66(70-64-23-11-12-24-67(64)75-72(70)71(65)69)74(57-35-27-48(2)28-36-57)58-39-31-54(32-40-58)63-22-10-8-18-52(63)6/h7-46H,1-6H3
InChIKeyTTZZKIBGLJLZTO-UHFFFAOYSA-N
MW995.36 g/mol
LogP17.07
Rot. Bonds10

About 9,9-bis(3-methylphenyl)-6-N,12-N-bis(4-methylphenyl)-6-N,12-N-bis[4-(2-methylphenyl)phenyl]-20-oxa-9-silapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3(8),4,6,11,14,16,18-nonaene-6,12-diamine

9,9-bis(3-methylphenyl)-6-N,12-N-bis(4-methylphenyl)-6-N,12-N-bis[4-(2-methylphenyl)phenyl]-20-oxa-9-silapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3(8),4,6,11,14,16,18-nonaene-6,12-diamine (PubChem CID 156630650) has the molecular formula C72H58N2OSi and a molecular weight of 995.36 g/mol. Its IUPAC name is 9,9-bis(3-methylphenyl)-6-N,12-N-bis(4-methylphenyl)-6-N,12-N-bis[4-(2-methylphenyl)phenyl]-20-oxa-9-silapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3(8),4,6,11,14,16,18-nonaene-6,12-diamine.

Molecular Properties

Compound Name9,9-bis(3-methylphenyl)-6-N,12-N-bis(4-methylphenyl)-6-N,12-N-bis[4-(2-methylphenyl)phenyl]-20-oxa-9-silapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3(8),4,6,11,14,16,18-nonaene-6,12-diamine
PubChem CID156630650
Molecular FormulaC72H58N2OSi
Molecular Weight995.36 g/mol
Exact Mass994.43
IUPAC Name9,9-bis(3-methylphenyl)-6-N,12-N-bis(4-methylphenyl)-6-N,12-N-bis[4-(2-methylphenyl)phenyl]-20-oxa-9-silapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3(8),4,6,11,14,16,18-nonaene-6,12-diamine
SMILESCc1ccc(N(c2ccc(-c3ccccc3C)cc2)c2ccc3c(c2)[Si](c2cccc(C)c2)(c2cccc(C)c2)c2cc(N(c4ccc(C)cc4)c4ccc(-c5ccccc5C)cc4)c4c(oc5ccccc54)c2-3)cc1
InChIInChI=1S/C72H58N2OSi/c1-47-25-33-55(34-26-47)73(56-37-29-53(30-38-56)62-21-9-7-17-51(62)5)59-41-42-65-68(45-59)76(60-19-13-15-49(3)43-60,61-20-14-16-50(4)44-61)69-46-66(70-64-23-11-12-24-67(64)75-72(70)71(65)69)74(57-35-27-48(2)28-36-57)58-39-31-54(32-40-58)63-22-10-8-18-52(63)6/h7-46H,1-6H3
InChIKeyTTZZKIBGLJLZTO-UHFFFAOYSA-N
XLogP17.07
TPSA19.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms76
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500995.36
LogP ≤ 517.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze 9,9-bis(3-methylphenyl)-6-N,12-N-bis(4-methylphenyl)-6-N,12-N-bis[4-(2-methylphenyl)phenyl]-20-oxa-9-silapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3(8),4,6,11,14,16,18-nonaene-6,12-diamine with MolForge

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Related Compounds

18,18,21,21-tetramethyl-N,N-bis(4-methylphenyl)-9-oxa-18,21-disilaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22(27),23,25-dodecaen-24-amine
CID 155761195
3,3,34,34-tetramethyl-6-N,6-N,31-N,31-N-tetraphenyl-14,23-dioxa-3,34-disilanonacyclo[18.14.0.02,17.04,16.07,15.08,13.021,33.022,30.024,29]tetratriaconta-1(20),2(17),4(16),5,7(15),8,10,12,18,21(33),22(30),24,26,28,31-pentadecaene-6,31-diamine
CID 153440163
14-N,14-N,31-N,31-N-tetrakis[4-(4-tert-butylnaphthalen-1-yl)phenyl]-17,17,34,34-tetramethyl-6,23-dioxa-17,34-disilanonacyclo[18.14.0.03,18.04,16.05,13.07,12.021,33.022,30.024,29]tetratriaconta-1(20),2,4(16),5(13),7,9,11,14,18,21(33),22(30),24,26,28,31-pentadecaene-14,31-diamine
CID 153440177
3,3,34,34-tetramethyl-6-N,31-N-bis(2-methylphenyl)-6-N,31-N-diphenyl-14,23-dioxa-3,34-disilanonacyclo[18.14.0.02,17.04,16.07,15.08,13.021,33.022,30.024,29]tetratriaconta-1(20),2(17),4(16),5,7(15),8,10,12,18,21(33),22(30),24,26,28,31-pentadecaene-6,31-diamine
CID 153440171
N-(4-dibenzofuran-4-ylphenyl)-4-methyl-N-(4-methylphenyl)aniline
CID 58113345
3,3,34,34-tetramethyl-6-N,31-N-diphenyl-6-N,31-N-bis(2-phenylphenyl)-14,23-dioxa-3,34-disilanonacyclo[18.14.0.02,17.04,16.07,15.08,13.021,33.022,30.024,29]tetratriaconta-1(20),2(17),4(16),5,7(15),8,10,12,18,21(33),22(30),24,26,28,31-pentadecaene-6,31-diamine
CID 153440185
6-N,31-N-bis(2,4-dimethylphenyl)-3,3,34,34-tetramethyl-6-N,31-N-diphenyl-14,29-dioxa-3,34-disilanonacyclo[18.14.0.02,17.04,16.07,15.08,13.021,33.022,30.023,28]tetratriaconta-1(20),2(17),4(16),5,7(15),8,10,12,18,21(33),22(30),23,25,27,31-pentadecaene-6,31-diamine
CID 153440180
14-N,31-N-bis[4-(4-tert-butylnaphthalen-1-yl)phenyl]-17,17,34,34-tetramethyl-14-N,31-N-diphenyl-6,23-dioxa-17,34-disilanonacyclo[18.14.0.03,18.04,16.05,13.07,12.021,33.022,30.024,29]tetratriaconta-1(20),2,4(16),5(13),7,9,11,14,18,21(33),22(30),24,26,28,31-pentadecaene-14,31-diamine
CID 153440188
N-[4-[4-[bis(7-methyl-9,9-diphenylfluoren-2-yl)amino]-2-methylphenyl]phenyl]-N-(9,9'-spirobi[fluorene]-2-yl)dibenzofuran-4-amine
CID 177287603
N,11,14,14-tetraphenyl-N-(15,15,25,25-tetramethyl-10-oxaheptacyclo[14.11.0.02,14.03,11.04,9.018,26.019,24]heptacosa-1(16),2(14),3(11),4,6,8,12,17,19(24),20,22,26-dodecaen-22-yl)-9-oxa-14-silapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15(20),16,18-nonaen-17-amine
CID 164700776
N-[14,14-dimethyl-11-(4-methylphenyl)-9-oxapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15(20),16,18-nonaen-17-yl]-14,14-dimethyl-N,11-bis(4-methylphenyl)-9-oxapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15(20),16,18-nonaen-17-amine
CID 138569745
5-N-(4-methylphenyl)-9-N-(6-methyl-3-pyridinyl)-7,7-diphenyl-5-N,9-N-bis(4-phenylphenyl)fluoreno[4,3-b][1]benzofuran-5,9-diamine
CID 156556102

Frequently Asked Questions

What is the IUPAC name of 9,9-bis(3-methylphenyl)-6-N,12-N-bis(4-methylphenyl)-6-N,12-N-bis[4-(2-methylphenyl)phenyl]-20-oxa-9-silapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3(8),4,6,11,14,16,18-nonaene-6,12-diamine?
The IUPAC name of 9,9-bis(3-methylphenyl)-6-N,12-N-bis(4-methylphenyl)-6-N,12-N-bis[4-(2-methylphenyl)phenyl]-20-oxa-9-silapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3(8),4,6,11,14,16,18-nonaene-6,12-diamine (CID 156630650) is 9,9-bis(3-methylphenyl)-6-N,12-N-bis(4-methylphenyl)-6-N,12-N-bis[4-(2-methylphenyl)phenyl]-20-oxa-9-silapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3(8),4,6,11,14,16,18-nonaene-6,12-diamine.
What is the SMILES notation for 9,9-bis(3-methylphenyl)-6-N,12-N-bis(4-methylphenyl)-6-N,12-N-bis[4-(2-methylphenyl)phenyl]-20-oxa-9-silapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3(8),4,6,11,14,16,18-nonaene-6,12-diamine?
The canonical SMILES for 9,9-bis(3-methylphenyl)-6-N,12-N-bis(4-methylphenyl)-6-N,12-N-bis[4-(2-methylphenyl)phenyl]-20-oxa-9-silapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3(8),4,6,11,14,16,18-nonaene-6,12-diamine is Cc1ccc(N(c2ccc(-c3ccccc3C)cc2)c2ccc3c(c2)[Si](c2cccc(C)c2)(c2cccc(C)c2)c2cc(N(c4ccc(C)cc4)c4ccc(-c5ccccc5C)cc4)c4c(oc5ccccc54)c2-3)cc1.
What is the InChIKey of 9,9-bis(3-methylphenyl)-6-N,12-N-bis(4-methylphenyl)-6-N,12-N-bis[4-(2-methylphenyl)phenyl]-20-oxa-9-silapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3(8),4,6,11,14,16,18-nonaene-6,12-diamine?
The InChIKey is TTZZKIBGLJLZTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C72H58N2OSi/c1-47-25-33-55(34-26-47)73(56-37-29-53(30-38-56)62-21-9-7-17-51(62)5)59-41-42-65-68(45-59)76(60-19-13-15-49(3)43-60,61-20-14-16-50(4)44-61)69-46-66(70-64-23-11-12-24-67(64)75-72(70)71(65)69)74(57-35-27-48(2)28-36-57)58-39-31-54(32-40-58)63-22-10-8-18-52(63)6/h7-46H,1-6H3.
What are the key properties of 9,9-bis(3-methylphenyl)-6-N,12-N-bis(4-methylphenyl)-6-N,12-N-bis[4-(2-methylphenyl)phenyl]-20-oxa-9-silapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3(8),4,6,11,14,16,18-nonaene-6,12-diamine?
9,9-bis(3-methylphenyl)-6-N,12-N-bis(4-methylphenyl)-6-N,12-N-bis[4-(2-methylphenyl)phenyl]-20-oxa-9-silapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3(8),4,6,11,14,16,18-nonaene-6,12-diamine has a molecular weight of 995.36 g/mol, XLogP of 17.07, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 9,9-bis(3-methylphenyl)-6-N,12-N-bis(4-methylphenyl)-6-N,12-N-bis[4-(2-methylphenyl)phenyl]-20-oxa-9-silapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3(8),4,6,11,14,16,18-nonaene-6,12-diamine is sourced from PubChem (CID 156630650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).