CID 157165445

C265H173AlBeN11O7+2 — CID 157165445

IUPAC—
SMILESCC(C)(C)c1ccc(-c2nnc(-c3ccc(-c4ccc(-c5ccc(-c6cccc7ccccc67)c6ccccc56)cc4)cc3)o2)cc1.CC(C)(C)c1ccc(-c2nnc(-c3ccc(-c4ccccc4)cc3)n2-c2ccc(-c3ccc(-c4cccc5ccccc45)c4ccccc34)cc2)cc1.O=c1c2ccc3c4ccc5c6c(ccc(c7ccc(c2c37)c2nc3cc(-c7ccc(-c8cccc9ccccc89)c8ccccc78)ccc3n12)c46)c(=O)n1c2ccc(-c3ccc(-c4cccc6ccccc46)c4ccccc34)cc2nc51.O=c1oc2ccc3ccccc3c2cc1-c1ccc(-c2cccc3ccccc23)c2ccccc12.[AlH]Oc1ccc(-c2ccc(-c3cccc4ccccc34)c3ccccc23)c2cccnc12.[Be+2].[O-]c1ccc(-c2ccc(-c3cccc4ccccc34)c3ccccc23)c2ccc3ccc[nH+]c3c12
InChIInChI=1S/C76H40N4O2.C50H39N3.C44H34N2O.C33H21NO.C33H20O2.C29H19NO.Al.Be.H/c81-75-63-35-31-59-58-30-34-62-72-64(76(82)80-68-38-24-44(40-66(68)78-74(62)80)48-26-28-56(54-20-8-6-18-50(48)54)52-22-10-14-42-12-2-4-16-46(42)52)36-32-60(70(58)72)57-29-33-61(71(63)69(57)59)73-77-65-39-43(23-37-67(65)79(73)75)47-25-27-55(53-19-7-5-17-49(47)53)51-21-9-13-41-11-1-3-15-45(41)51;1-50(2,3)40-28-24-39(25-29-40)49-52-51-48(38-22-20-35(21-23-38)34-12-5-4-6-13-34)53(49)41-30-26-37(27-31-41)43-32-33-47(46-18-10-9-17-44(43)46)45-19-11-15-36-14-7-8-16-42(36)45;1-44(2,3)35-25-23-34(24-26-35)43-46-45-42(47-43)33-21-17-30(18-22-33)29-15-19-32(20-16-29)37-27-28-41(40-13-7-6-12-38(37)40)39-14-8-10-31-9-4-5-11-36(31)39;35-31-19-18-29(30-15-14-22-9-6-20-34-33(22)32(30)31)28-17-16-27(25-11-3-4-12-26(25)28)24-13-5-8-21-7-1-2-10-23(21)24;34-33-31(20-30-24-12-4-2-9-22(24)16-19-32(30)35-33)29-18-17-28(26-13-5-6-14-27(26)29)25-15-7-10-21-8-1-3-11-23(21)25;31-28-17-16-26(27-13-6-18-30-29(27)28)25-15-14-24(22-10-3-4-11-23(22)25)21-12-5-8-19-7-1-2-9-20(19)21;;;/h1-40H;4-33H,1-3H3;4-28H,1-3H3;1-20,35H;1-20H;1-18,31H;;;/q;;;;;;+1;+2;/p-1
InChIKeyWHUDKEASNVRXNV-UHFFFAOYSA-M
MW3659.36 g/mol
LogP66.53
Rot. Bonds22

About CID 157165445

CID 157165445 (PubChem CID 157165445) has the molecular formula C265H173AlBeN11O7+2 and a molecular weight of 3659.36 g/mol.

Molecular Properties

Compound NameCID 157165445
PubChem CID157165445
Molecular FormulaC265H173AlBeN11O7+2
Molecular Weight3659.36 g/mol
Exact Mass3656.34
IUPAC Name—
SMILESCC(C)(C)c1ccc(-c2nnc(-c3ccc(-c4ccc(-c5ccc(-c6cccc7ccccc67)c6ccccc56)cc4)cc3)o2)cc1.CC(C)(C)c1ccc(-c2nnc(-c3ccc(-c4ccccc4)cc3)n2-c2ccc(-c3ccc(-c4cccc5ccccc45)c4ccccc34)cc2)cc1.O=c1c2ccc3c4ccc5c6c(ccc(c7ccc(c2c37)c2nc3cc(-c7ccc(-c8cccc9ccccc89)c8ccccc78)ccc3n12)c46)c(=O)n1c2ccc(-c3ccc(-c4cccc6ccccc46)c4ccccc34)cc2nc51.O=c1oc2ccc3ccccc3c2cc1-c1ccc(-c2cccc3ccccc23)c2ccccc12.[AlH]Oc1ccc(-c2ccc(-c3cccc4ccccc34)c3ccccc23)c2cccnc12.[Be+2].[O-]c1ccc(-c2ccc(-c3cccc4ccccc34)c3ccccc23)c2ccc3ccc[nH+]c3c12
InChIInChI=1S/C76H40N4O2.C50H39N3.C44H34N2O.C33H21NO.C33H20O2.C29H19NO.Al.Be.H/c81-75-63-35-31-59-58-30-34-62-72-64(76(82)80-68-38-24-44(40-66(68)78-74(62)80)48-26-28-56(54-20-8-6-18-50(48)54)52-22-10-14-42-12-2-4-16-46(42)52)36-32-60(70(58)72)57-29-33-61(71(63)69(57)59)73-77-65-39-43(23-37-67(65)79(73)75)47-25-27-55(53-19-7-5-17-49(47)53)51-21-9-13-41-11-1-3-15-45(41)51;1-50(2,3)40-28-24-39(25-29-40)49-52-51-48(38-22-20-35(21-23-38)34-12-5-4-6-13-34)53(49)41-30-26-37(27-31-41)43-32-33-47(46-18-10-9-17-44(43)46)45-19-11-15-36-14-7-8-16-42(36)45;1-44(2,3)35-25-23-34(24-26-35)43-46-45-42(47-43)33-21-17-30(18-22-33)29-15-19-32(20-16-29)37-27-28-41(40-13-7-6-12-38(37)40)39-14-8-10-31-9-4-5-11-36(31)39;35-31-19-18-29(30-15-14-22-9-6-20-34-33(22)32(30)31)28-17-16-27(25-11-3-4-12-26(25)28)24-13-5-8-21-7-1-2-10-23(21)24;34-33-31(20-30-24-12-4-2-9-22(24)16-19-32(30)35-33)29-18-17-28(26-13-5-6-14-27(26)29)25-15-7-10-21-8-1-3-11-23(21)25;31-28-17-16-26(27-13-6-18-30-29(27)28)25-15-14-24(22-10-3-4-11-23(22)25)21-12-5-8-19-7-1-2-9-20(19)21;;;/h1-40H;4-33H,1-3H3;4-28H,1-3H3;1-20,35H;1-20H;1-18,31H;;;/q;;;;;;+1;+2;/p-1
InChIKeyWHUDKEASNVRXNV-UHFFFAOYSA-M
XLogP66.53
TPSA227.90 Ų
H-Bond Donors
H-Bond Acceptors17
Rotatable Bonds22
Heavy Atoms285
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003659.36
LogP ≤ 566.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 157165445?
The IUPAC name of CID 157165445 (CID 157165445) is not available.
What is the SMILES notation for CID 157165445?
The canonical SMILES for CID 157165445 is CC(C)(C)c1ccc(-c2nnc(-c3ccc(-c4ccc(-c5ccc(-c6cccc7ccccc67)c6ccccc56)cc4)cc3)o2)cc1.CC(C)(C)c1ccc(-c2nnc(-c3ccc(-c4ccccc4)cc3)n2-c2ccc(-c3ccc(-c4cccc5ccccc45)c4ccccc34)cc2)cc1.O=c1c2ccc3c4ccc5c6c(ccc(c7ccc(c2c37)c2nc3cc(-c7ccc(-c8cccc9ccccc89)c8ccccc78)ccc3n12)c46)c(=O)n1c2ccc(-c3ccc(-c4cccc6ccccc46)c4ccccc34)cc2nc51.O=c1oc2ccc3ccccc3c2cc1-c1ccc(-c2cccc3ccccc23)c2ccccc12.[AlH]Oc1ccc(-c2ccc(-c3cccc4ccccc34)c3ccccc23)c2cccnc12.[Be+2].[O-]c1ccc(-c2ccc(-c3cccc4ccccc34)c3ccccc23)c2ccc3ccc[nH+]c3c12.
What is the InChIKey of CID 157165445?
The InChIKey is WHUDKEASNVRXNV-UHFFFAOYSA-M. The full InChI is InChI=1S/C76H40N4O2.C50H39N3.C44H34N2O.C33H21NO.C33H20O2.C29H19NO.Al.Be.H/c81-75-63-35-31-59-58-30-34-62-72-64(76(82)80-68-38-24-44(40-66(68)78-74(62)80)48-26-28-56(54-20-8-6-18-50(48)54)52-22-10-14-42-12-2-4-16-46(42)52)36-32-60(70(58)72)57-29-33-61(71(63)69(57)59)73-77-65-39-43(23-37-67(65)79(73)75)47-25-27-55(53-19-7-5-17-49(47)53)51-21-9-13-41-11-1-3-15-45(41)51;1-50(2,3)40-28-24-39(25-29-40)49-52-51-48(38-22-20-35(21-23-38)34-12-5-4-6-13-34)53(49)41-30-26-37(27-31-41)43-32-33-47(46-18-10-9-17-44(43)46)45-19-11-15-36-14-7-8-16-42(36)45;1-44(2,3)35-25-23-34(24-26-35)43-46-45-42(47-43)33-21-17-30(18-22-33)29-15-19-32(20-16-29)37-27-28-41(40-13-7-6-12-38(37)40)39-14-8-10-31-9-4-5-11-36(31)39;35-31-19-18-29(30-15-14-22-9-6-20-34-33(22)32(30)31)28-17-16-27(25-11-3-4-12-26(25)28)24-13-5-8-21-7-1-2-10-23(21)24;34-33-31(20-30-24-12-4-2-9-22(24)16-19-32(30)35-33)29-18-17-28(26-13-5-6-14-27(26)29)25-15-7-10-21-8-1-3-11-23(21)25;31-28-17-16-26(27-13-6-18-30-29(27)28)25-15-14-24(22-10-3-4-11-23(22)25)21-12-5-8-19-7-1-2-9-20(19)21;;;/h1-40H;4-33H,1-3H3;4-28H,1-3H3;1-20,35H;1-20H;1-18,31H;;;/q;;;;;;+1;+2;/p-1.
What are the key properties of CID 157165445?
CID 157165445 has a molecular weight of 3659.36 g/mol, XLogP of 66.53, 22 rotatable bonds, 0 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for CID 157165445 is sourced from PubChem (CID 157165445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).