N,N-bis(4-butylphenyl)-15-(4-butyl-2-phenylphenyl)-18,27-diphenyl-12-thia-15,27-diaza-1-boraheptacyclo[14.11.1.02,14.05,13.06,11.020,28.021,26]octacosa-2(14),3,5(13),6,8,10,16,18,20(28),21(26),22,24-dodecaen-23-amine

C72H64BN3S — CID 174142857

IUPACN,N-bis(4-butylphenyl)-15-(4-butyl-2-phenylphenyl)-18,27-diphenyl-12-thia-15,27-diaza-1-boraheptacyclo[14.11.1.02,14.05,13.06,11.020,28.021,26]octacosa-2(14),3,5(13),6,8,10,16,18,20(28),21(26),22,24-dodecaen-23-amine
SMILESCCCCc1ccc(N(c2ccc(CCCC)cc2)c2ccc3c(c2)-c2cc(-c4ccccc4)cc4c2B(c2ccc5c(sc6ccccc65)c2N4c2ccc(CCCC)cc2-c2ccccc2)N3c2ccccc2)cc1
InChIInChI=1S/C72H64BN3S/c1-4-7-21-50-32-37-56(38-33-50)74(57-39-34-51(35-40-57)22-8-5-2)59-41-45-67-63(49-59)64-47-55(53-24-13-10-14-25-53)48-68-70(64)73(76(67)58-28-17-12-18-29-58)65-43-42-61-60-30-19-20-31-69(60)77-72(61)71(65)75(68)66-44-36-52(23-9-6-3)46-62(66)54-26-15-11-16-27-54/h10-20,24-49H,4-9,21-23H2,1-3H3
InChIKeyNIGRQIVJLKTDCU-UHFFFAOYSA-N
MW1014.20 g/mol
LogP19.59
Rot. Bonds16

About N,N-bis(4-butylphenyl)-15-(4-butyl-2-phenylphenyl)-18,27-diphenyl-12-thia-15,27-diaza-1-boraheptacyclo[14.11.1.02,14.05,13.06,11.020,28.021,26]octacosa-2(14),3,5(13),6,8,10,16,18,20(28),21(26),22,24-dodecaen-23-amine

N,N-bis(4-butylphenyl)-15-(4-butyl-2-phenylphenyl)-18,27-diphenyl-12-thia-15,27-diaza-1-boraheptacyclo[14.11.1.02,14.05,13.06,11.020,28.021,26]octacosa-2(14),3,5(13),6,8,10,16,18,20(28),21(26),22,24-dodecaen-23-amine (PubChem CID 174142857) has the molecular formula C72H64BN3S and a molecular weight of 1014.20 g/mol. Its IUPAC name is N,N-bis(4-butylphenyl)-15-(4-butyl-2-phenylphenyl)-18,27-diphenyl-12-thia-15,27-diaza-1-boraheptacyclo[14.11.1.02,14.05,13.06,11.020,28.021,26]octacosa-2(14),3,5(13),6,8,10,16,18,20(28),21(26),22,24-dodecaen-23-amine.

Molecular Properties

Compound NameN,N-bis(4-butylphenyl)-15-(4-butyl-2-phenylphenyl)-18,27-diphenyl-12-thia-15,27-diaza-1-boraheptacyclo[14.11.1.02,14.05,13.06,11.020,28.021,26]octacosa-2(14),3,5(13),6,8,10,16,18,20(28),21(26),22,24-dodecaen-23-amine
PubChem CID174142857
Molecular FormulaC72H64BN3S
Molecular Weight1014.20 g/mol
Exact Mass1013.49
IUPAC NameN,N-bis(4-butylphenyl)-15-(4-butyl-2-phenylphenyl)-18,27-diphenyl-12-thia-15,27-diaza-1-boraheptacyclo[14.11.1.02,14.05,13.06,11.020,28.021,26]octacosa-2(14),3,5(13),6,8,10,16,18,20(28),21(26),22,24-dodecaen-23-amine
SMILESCCCCc1ccc(N(c2ccc(CCCC)cc2)c2ccc3c(c2)-c2cc(-c4ccccc4)cc4c2B(c2ccc5c(sc6ccccc65)c2N4c2ccc(CCCC)cc2-c2ccccc2)N3c2ccccc2)cc1
InChIInChI=1S/C72H64BN3S/c1-4-7-21-50-32-37-56(38-33-50)74(57-39-34-51(35-40-57)22-8-5-2)59-41-45-67-63(49-59)64-47-55(53-24-13-10-14-25-53)48-68-70(64)73(76(67)58-28-17-12-18-29-58)65-43-42-61-60-30-19-20-31-69(60)77-72(61)71(65)75(68)66-44-36-52(23-9-6-3)46-62(66)54-26-15-11-16-27-54/h10-20,24-49H,4-9,21-23H2,1-3H3
InChIKeyNIGRQIVJLKTDCU-UHFFFAOYSA-N
XLogP19.59
TPSA9.72 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms77
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001014.20
LogP ≤ 519.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze N,N-bis(4-butylphenyl)-15-(4-butyl-2-phenylphenyl)-18,27-diphenyl-12-thia-15,27-diaza-1-boraheptacyclo[14.11.1.02,14.05,13.06,11.020,28.021,26]octacosa-2(14),3,5(13),6,8,10,16,18,20(28),21(26),22,24-dodecaen-23-amine with MolForge

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Related Compounds

15-(4-butyl-2-phenylphenyl)-18,27-diphenyl-6-thia-15,27-diaza-1-boraheptacyclo[14.11.1.02,14.05,13.07,12.020,28.021,26]octacosa-2(14),3,5(13),7,9,11,16,18,20(28),21,23,25-dodecaene
CID 174142798
N,27-bis(4-butylphenyl)-15-(4-butyl-2-phenylphenyl)-N,18-diphenyl-6-oxa-15,27-diaza-1-boraheptacyclo[14.11.1.02,14.05,13.07,12.020,28.021,26]octacosa-2(14),3,5(13),7,9,11,16,18,20(28),21(26),22,24-dodecaen-23-amine
CID 174142842
27-(4-butylphenyl)-15-(4-butyl-2-phenylphenyl)-N,N,18-triphenyl-11-oxa-15,27-diaza-1-boraheptacyclo[14.11.1.02,14.04,12.05,10.020,28.021,26]octacosa-2,4(12),5,7,9,13,16,18,20(28),21(26),22,24-dodecaen-24-amine
CID 174134716
N-(4-butylphenyl)-15-(4-butyl-2-phenylphenyl)-18-methyl-N,27-diphenyl-11-oxa-15,27-diaza-1-boraheptacyclo[14.11.1.02,14.04,12.05,10.020,28.021,26]octacosa-2,4(12),5,7,9,13,16,18,20(28),21(26),22,24-dodecaen-23-amine
CID 174142845
27-(4-tert-butylphenyl)-15-(4-tert-butyl-2-phenylphenyl)-18-(2-methylphenyl)-12-thia-15,27-diaza-1-boraheptacyclo[14.11.1.02,14.05,13.06,11.020,28.021,26]octacosa-2(14),3,5(13),6,8,10,16,18,20(28),21,23,25-dodecaene
CID 174123722
27-(4-butylphenyl)-15-(4-butyl-2-phenylphenyl)-12,12-dimethyl-18,23-diphenyl-15,27-diaza-1-boraheptacyclo[14.11.1.02,14.05,13.06,11.020,28.021,26]octacosa-2(14),3,5(13),6,8,10,16,18,20(28),21(26),22,24-dodecaene
CID 174134569
8-(4-butyl-2-phenylphenyl)-N,N-diphenyl-11-thia-8,36-diaza-1-boradecacyclo[18.16.1.121,25.02,7.09,37.010,18.012,17.026,35.029,34.036,38]octatriaconta-2(7),3,5,9,12,14,16,18,20(37),21,23,25(38),26(35),27,29,31,33-heptadecaen-4-amine
CID 174141792
19-(4-butylphenyl)-34-(4-butyl-2-phenylphenyl)-16-phenyl-10-oxa-25-thia-19,34-diaza-20-boranonacyclo[18.14.1.03,11.04,9.012,35.013,18.021,33.024,32.026,31]pentatriaconta-1(35),2,4,6,8,11,13(18),14,16,21(33),22,24(32),26,28,30-pentadecaene
CID 174139648
18-butyl-27-(4-butylphenyl)-15-(4-butyl-2-phenylphenyl)-11,11-dimethyl-N,N-diphenyl-15,27-diaza-1-boraheptacyclo[14.11.1.02,14.04,12.05,10.020,28.021,26]octacosa-2,4(12),5,7,9,13,16,18,20(28),21(26),22,24-dodecaen-23-amine
CID 174134761
16-(4-butyl-2-phenylphenyl)-19-N,19-N,24-N,24-N-tetraphenyl-28-(2-phenylphenyl)-5,12-dioxa-16,28-diaza-1-boraheptacyclo[15.11.1.02,15.04,13.06,11.021,29.022,27]nonacosa-2,4(13),6,8,10,14,17,19,21(29),22(27),23,25-dodecaene-19,24-diamine
CID 174137120
20-(4-butyl-2-phenylphenyl)-9,9-dimethyl-17-phenyl-30-thia-2,20-diaza-1-boranonacyclo[17.14.1.12,10.03,8.015,34.021,33.023,31.024,29.014,35]pentatriaconta-3,5,7,10,12,14(35),15(34),16,18,21,23(31),24,26,28,32-pentadecaene
CID 174134850
37-(4-butylphenyl)-11-(4-butyl-2-phenylphenyl)-3,28-dioxa-21-thia-11,37-diaza-1-boradecacyclo[21.14.1.02,10.04,9.012,38.014,22.015,20.024,36.027,35.029,34]octatriaconta-2(10),4,6,8,12(38),13,15,17,19,22,24(36),25,27(35),29,31,33-hexadecaene
CID 174140215

Frequently Asked Questions

What is the IUPAC name of N,N-bis(4-butylphenyl)-15-(4-butyl-2-phenylphenyl)-18,27-diphenyl-12-thia-15,27-diaza-1-boraheptacyclo[14.11.1.02,14.05,13.06,11.020,28.021,26]octacosa-2(14),3,5(13),6,8,10,16,18,20(28),21(26),22,24-dodecaen-23-amine?
The IUPAC name of N,N-bis(4-butylphenyl)-15-(4-butyl-2-phenylphenyl)-18,27-diphenyl-12-thia-15,27-diaza-1-boraheptacyclo[14.11.1.02,14.05,13.06,11.020,28.021,26]octacosa-2(14),3,5(13),6,8,10,16,18,20(28),21(26),22,24-dodecaen-23-amine (CID 174142857) is N,N-bis(4-butylphenyl)-15-(4-butyl-2-phenylphenyl)-18,27-diphenyl-12-thia-15,27-diaza-1-boraheptacyclo[14.11.1.02,14.05,13.06,11.020,28.021,26]octacosa-2(14),3,5(13),6,8,10,16,18,20(28),21(26),22,24-dodecaen-23-amine.
What is the SMILES notation for N,N-bis(4-butylphenyl)-15-(4-butyl-2-phenylphenyl)-18,27-diphenyl-12-thia-15,27-diaza-1-boraheptacyclo[14.11.1.02,14.05,13.06,11.020,28.021,26]octacosa-2(14),3,5(13),6,8,10,16,18,20(28),21(26),22,24-dodecaen-23-amine?
The canonical SMILES for N,N-bis(4-butylphenyl)-15-(4-butyl-2-phenylphenyl)-18,27-diphenyl-12-thia-15,27-diaza-1-boraheptacyclo[14.11.1.02,14.05,13.06,11.020,28.021,26]octacosa-2(14),3,5(13),6,8,10,16,18,20(28),21(26),22,24-dodecaen-23-amine is CCCCc1ccc(N(c2ccc(CCCC)cc2)c2ccc3c(c2)-c2cc(-c4ccccc4)cc4c2B(c2ccc5c(sc6ccccc65)c2N4c2ccc(CCCC)cc2-c2ccccc2)N3c2ccccc2)cc1.
What is the InChIKey of N,N-bis(4-butylphenyl)-15-(4-butyl-2-phenylphenyl)-18,27-diphenyl-12-thia-15,27-diaza-1-boraheptacyclo[14.11.1.02,14.05,13.06,11.020,28.021,26]octacosa-2(14),3,5(13),6,8,10,16,18,20(28),21(26),22,24-dodecaen-23-amine?
The InChIKey is NIGRQIVJLKTDCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C72H64BN3S/c1-4-7-21-50-32-37-56(38-33-50)74(57-39-34-51(35-40-57)22-8-5-2)59-41-45-67-63(49-59)64-47-55(53-24-13-10-14-25-53)48-68-70(64)73(76(67)58-28-17-12-18-29-58)65-43-42-61-60-30-19-20-31-69(60)77-72(61)71(65)75(68)66-44-36-52(23-9-6-3)46-62(66)54-26-15-11-16-27-54/h10-20,24-49H,4-9,21-23H2,1-3H3.
What are the key properties of N,N-bis(4-butylphenyl)-15-(4-butyl-2-phenylphenyl)-18,27-diphenyl-12-thia-15,27-diaza-1-boraheptacyclo[14.11.1.02,14.05,13.06,11.020,28.021,26]octacosa-2(14),3,5(13),6,8,10,16,18,20(28),21(26),22,24-dodecaen-23-amine?
N,N-bis(4-butylphenyl)-15-(4-butyl-2-phenylphenyl)-18,27-diphenyl-12-thia-15,27-diaza-1-boraheptacyclo[14.11.1.02,14.05,13.06,11.020,28.021,26]octacosa-2(14),3,5(13),6,8,10,16,18,20(28),21(26),22,24-dodecaen-23-amine has a molecular weight of 1014.20 g/mol, XLogP of 19.59, 16 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-bis(4-butylphenyl)-15-(4-butyl-2-phenylphenyl)-18,27-diphenyl-12-thia-15,27-diaza-1-boraheptacyclo[14.11.1.02,14.05,13.06,11.020,28.021,26]octacosa-2(14),3,5(13),6,8,10,16,18,20(28),21(26),22,24-dodecaen-23-amine is sourced from PubChem (CID 174142857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).