CID 176770671

C84H66N4 — CID 176770671

IUPAC—
SMILES[C-]#[N+]c1c2c(c3c4cc(C(C)(C)C)cc5c6c7c8c(c9c6n(c3c1C91c3ccccc3-c3ccccc31)c45)c1cc(C(C)(C)C)cc3c4c5c(c(C#N)c(c4n8c31)C71c3ccccc3-c3ccccc31)C1CC3CC(C1)CC5C3)C1CC3CC(CC2C3)C1
InChIInChI=1S/C84H66N4/c1-81(2,3)47-34-53-66-63-44-28-39-24-40(29-44)27-43(26-39)62(63)57(38-85)70-77(66)87-75(53)56(37-47)69-72-80-68(71(79(69)87)83(70)58-20-12-8-16-49(58)50-17-9-13-21-59(50)83)55-36-48(82(4,5)6)35-54-67-64-45-30-41-25-42(31-45)33-46(32-41)65(64)74(86-7)73(78(67)88(80)76(54)55)84(72)60-22-14-10-18-51(60)52-19-11-15-23-61(52)84/h8-23,34-37,39-46H,24-33H2,1-6H3
InChIKeyLDGHVWPWSFNLTP-UHFFFAOYSA-N
MW1131.48 g/mol
LogP21.14
Rot. Bonds

About CID 176770671

CID 176770671 (PubChem CID 176770671) has the molecular formula C84H66N4 and a molecular weight of 1131.48 g/mol.

Molecular Properties

Compound NameCID 176770671
PubChem CID176770671
Molecular FormulaC84H66N4
Molecular Weight1131.48 g/mol
Exact Mass1130.53
IUPAC Name—
SMILES[C-]#[N+]c1c2c(c3c4cc(C(C)(C)C)cc5c6c7c8c(c9c6n(c3c1C91c3ccccc3-c3ccccc31)c45)c1cc(C(C)(C)C)cc3c4c5c(c(C#N)c(c4n8c31)C71c3ccccc3-c3ccccc31)C1CC3CC(C1)CC5C3)C1CC3CC(CC2C3)C1
InChIInChI=1S/C84H66N4/c1-81(2,3)47-34-53-66-63-44-28-39-24-40(29-44)27-43(26-39)62(63)57(38-85)70-77(66)87-75(53)56(37-47)69-72-80-68(71(79(69)87)83(70)58-20-12-8-16-49(58)50-17-9-13-21-59(50)83)55-36-48(82(4,5)6)35-54-67-64-45-30-41-25-42(31-45)33-46(32-41)65(64)74(86-7)73(78(67)88(80)76(54)55)84(72)60-22-14-10-18-51(60)52-19-11-15-23-61(52)84/h8-23,34-37,39-46H,24-33H2,1-6H3
InChIKeyLDGHVWPWSFNLTP-UHFFFAOYSA-N
XLogP21.14
TPSA36.97 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms88
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001131.48
LogP ≤ 521.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

36-tert-butyl-32,32,33,33,39,39,40,40-octamethylspiro[16-azatridecacyclo[32.6.2.12,16.15,9.17,11.03,15.04,12.017,29.020,28.021,26.031,41.038,42.030,43]pentatetraconta-1,3(15),4(12),13,17(29),18,20(28),21,23,25,30(43),34(42),35,37-tetradecaene-27,9'-fluorene]-13,19-dicarbonitrile
CID 171410842
27-isocyano-5,5,7,7,29,29,31,31-octamethyl-36-phenyl-1-azadodecacyclo[24.13.1.02,10.03,38.04,8.011,18.012,17.018,25.019,24.028,32.033,40.034,39]tetraconta-2,4(8),9,12,14,16,19,21,23,26(40),27,32,34,36,38-pentadecaene-9-carbonitrile
CID 171410881
6,28-ditert-butyl-12,15,34-triazahexadecacyclo[37.6.6.14,34.112,26.117,21.119,23.02,38.03,35.09,33.011,31.013,25.016,24.040,45.046,51.08,52.030,53]pentapentaconta-2(38),3(35),4,6,8(52),9(33),10,13,15,24,26,28,30(53),31,36,40,42,44,46,48,50-henicosaene-37-carbonitrile
CID 176770839
34-oxospiro[30-azatetradecacyclo[33.6.6.15,30.119,23.121,25.02,33.04,31.07,15.08,13.017,29.018,26.036,41.042,47.016,48]pentaconta-2(33),3,5,7(15),8,10,12,16(48),17(29),18(26),27,31,36,38,40,42,44,46-octadecaene-14,9'-fluorene]-27-carbonitrile
CID 171410867
3,4,5-tri(carbazol-9-yl)-2-(12,12-dimethylindeno[1,2-c]carbazol-5-yl)-6-isocyanobenzonitrile
CID 156680284
3,4-di(carbazol-9-yl)-2,5-bis(7,7-diphenylindeno[2,1-b]carbazol-5-yl)-6-isocyanobenzonitrile
CID 156680337
spiro[23,26,29-triazatridecacyclo[24.13.1.115,19.117,21.131,35.133,37.02,10.04,9.012,40.013,25.014,22.027,39.030,38]tetratetraconta-1(40),2(10),4,6,8,11,13,22,24,27,29,38-dodecaene-3,9'-fluorene]
CID 171402784
2,3,5,6-tetrakis(3-tert-butylcarbazol-9-yl)-4-(9,9'-spirobi[fluorene]-4'-yl)benzonitrile
CID 139507170
CID 164528770
CID 164528770
5,10,12,17-tetratert-butylspiro[1-azahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene-22,9'-fluorene]-8,14-dione
CID 169078191
CID 167114981
CID 167114981
20,22,42,44-tetrakis(2,2-dimethylpropyl)-30-isocyano-5,27-diazapentadecacyclo[25.17.1.15,19.110,14.112,16.132,36.134,38.02,26.04,24.06,18.09,17.028,40.031,39.041,45.023,48]pentaconta-1(45),2,4(24),6(18),7,9(17),19,21,23(48),25,28(40),29,31(39),41,43-pentadecaene-8-carbonitrile
CID 176770756

Frequently Asked Questions

What is the IUPAC name of CID 176770671?
The IUPAC name of CID 176770671 (CID 176770671) is not available.
What is the SMILES notation for CID 176770671?
The canonical SMILES for CID 176770671 is [C-]#[N+]c1c2c(c3c4cc(C(C)(C)C)cc5c6c7c8c(c9c6n(c3c1C91c3ccccc3-c3ccccc31)c45)c1cc(C(C)(C)C)cc3c4c5c(c(C#N)c(c4n8c31)C71c3ccccc3-c3ccccc31)C1CC3CC(C1)CC5C3)C1CC3CC(CC2C3)C1.
What is the InChIKey of CID 176770671?
The InChIKey is LDGHVWPWSFNLTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C84H66N4/c1-81(2,3)47-34-53-66-63-44-28-39-24-40(29-44)27-43(26-39)62(63)57(38-85)70-77(66)87-75(53)56(37-47)69-72-80-68(71(79(69)87)83(70)58-20-12-8-16-49(58)50-17-9-13-21-59(50)83)55-36-48(82(4,5)6)35-54-67-64-45-30-41-25-42(31-45)33-46(32-41)65(64)74(86-7)73(78(67)88(80)76(54)55)84(72)60-22-14-10-18-51(60)52-19-11-15-23-61(52)84/h8-23,34-37,39-46H,24-33H2,1-6H3.
What are the key properties of CID 176770671?
CID 176770671 has a molecular weight of 1131.48 g/mol, XLogP of 21.14, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 176770671 is sourced from PubChem (CID 176770671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).