N-(4-propan-2-ylphenyl)-N-(3-thiaheptacyclo[15.12.0.02,14.04,13.06,11.018,23.024,29]nonacosa-1(17),2(14),4(13),5,7,9,11,15,18,20,22,24,26,28-tetradecaen-9-yl)dibenzofuran-4-amine

C49H33NOS — CID 154600198

IUPACN-(4-propan-2-ylphenyl)-N-(3-thiaheptacyclo[15.12.0.02,14.04,13.06,11.018,23.024,29]nonacosa-1(17),2(14),4(13),5,7,9,11,15,18,20,22,24,26,28-tetradecaen-9-yl)dibenzofuran-4-amine
SMILESCC(C)c1ccc(N(c2ccc3cc4sc5c(ccc6c7ccccc7c7ccccc7c65)c4cc3c2)c2cccc3c2oc2ccccc23)cc1
InChIInChI=1S/C49H33NOS/c1-29(2)30-18-21-33(22-19-30)50(44-16-9-15-41-38-13-7-8-17-45(38)51-48(41)44)34-23-20-31-28-46-43(27-32(31)26-34)42-25-24-40-37-12-4-3-10-35(37)36-11-5-6-14-39(36)47(40)49(42)52-46/h3-29H,1-2H3
InChIKeyZGOXACRBXYAMKU-UHFFFAOYSA-N
MW683.88 g/mol
LogP15.16
Rot. Bonds4

About N-(4-propan-2-ylphenyl)-N-(3-thiaheptacyclo[15.12.0.02,14.04,13.06,11.018,23.024,29]nonacosa-1(17),2(14),4(13),5,7,9,11,15,18,20,22,24,26,28-tetradecaen-9-yl)dibenzofuran-4-amine

N-(4-propan-2-ylphenyl)-N-(3-thiaheptacyclo[15.12.0.02,14.04,13.06,11.018,23.024,29]nonacosa-1(17),2(14),4(13),5,7,9,11,15,18,20,22,24,26,28-tetradecaen-9-yl)dibenzofuran-4-amine (PubChem CID 154600198) has the molecular formula C49H33NOS and a molecular weight of 683.88 g/mol. Its IUPAC name is N-(4-propan-2-ylphenyl)-N-(3-thiaheptacyclo[15.12.0.02,14.04,13.06,11.018,23.024,29]nonacosa-1(17),2(14),4(13),5,7,9,11,15,18,20,22,24,26,28-tetradecaen-9-yl)dibenzofuran-4-amine.

Molecular Properties

Compound NameN-(4-propan-2-ylphenyl)-N-(3-thiaheptacyclo[15.12.0.02,14.04,13.06,11.018,23.024,29]nonacosa-1(17),2(14),4(13),5,7,9,11,15,18,20,22,24,26,28-tetradecaen-9-yl)dibenzofuran-4-amine
PubChem CID154600198
Molecular FormulaC49H33NOS
Molecular Weight683.88 g/mol
Exact Mass683.23
IUPAC NameN-(4-propan-2-ylphenyl)-N-(3-thiaheptacyclo[15.12.0.02,14.04,13.06,11.018,23.024,29]nonacosa-1(17),2(14),4(13),5,7,9,11,15,18,20,22,24,26,28-tetradecaen-9-yl)dibenzofuran-4-amine
SMILESCC(C)c1ccc(N(c2ccc3cc4sc5c(ccc6c7ccccc7c7ccccc7c65)c4cc3c2)c2cccc3c2oc2ccccc23)cc1
InChIInChI=1S/C49H33NOS/c1-29(2)30-18-21-33(22-19-30)50(44-16-9-15-41-38-13-7-8-17-45(38)51-48(41)44)34-23-20-31-28-46-43(27-32(31)26-34)42-25-24-40-37-12-4-3-10-35(37)36-11-5-6-14-39(36)47(40)49(42)52-46/h3-29H,1-2H3
InChIKeyZGOXACRBXYAMKU-UHFFFAOYSA-N
XLogP15.16
TPSA16.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500683.88
LogP ≤ 515.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze N-(4-propan-2-ylphenyl)-N-(3-thiaheptacyclo[15.12.0.02,14.04,13.06,11.018,23.024,29]nonacosa-1(17),2(14),4(13),5,7,9,11,15,18,20,22,24,26,28-tetradecaen-9-yl)dibenzofuran-4-amine with MolForge

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Related Compounds

2-N,7-N-di(dibenzofuran-4-yl)-2-N,7-N-bis(4-propan-2-ylphenyl)pyrene-2,7-diamine
CID 129082361
8-N,23-N-di(dibenzofuran-4-yl)-8-N,23-N-diphenyl-13,18-dithiaheptacyclo[15.11.0.02,14.03,12.05,10.019,28.021,26]octacosa-1(17),2(14),3(12),4,6,8,10,15,19(28),20,22,24,26-tridecaene-8,23-diamine
CID 147441136
4-[[18-(4-cyano-N-dibenzofuran-4-ylanilino)-12-thiapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-6-yl]-dibenzofuran-4-ylamino]benzonitrile
CID 90266440
N-(4-phenylphenyl)-N-(28-thiaoctacyclo[24.11.0.02,7.08,13.014,19.020,25.027,35.029,34]heptatriaconta-1(26),2(7),3,5,8,10,12,14,16,18,20,22,24,27(35),29,31,33,36-octadecaen-4-yl)dibenzofuran-4-amine
CID 130464753
N-(4-propan-2-ylphenyl)-N-(13-thiaheptacyclo[15.12.0.02,14.03,12.04,9.018,23.024,29]nonacosa-1(17),2(14),3(12),4,6,8,10,15,18,20,22,24,26,28-tetradecaen-10-yl)dibenzofuran-4-amine
CID 154600454
N-phenyl-N-[5-[2,3,5,6-tetramethyl-4-(N-phenylanilino)phenyl]-21-thiapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8,10,12,15(20),16,18-decaen-18-yl]dibenzofuran-4-amine
CID 121260145
N-(23-thiahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17(22),18,20-dodecaen-19-yl)-N-triphenylen-2-yldibenzofuran-4-amine
CID 146494934
9-N,25-N-di(dibenzofuran-4-yl)-9-N,25-N-diphenyl-14,20-dioxaoctacyclo[15.15.0.03,15.04,13.06,11.019,31.021,30.023,28]dotriaconta-1,3(15),4(13),5,7,9,11,16,18,21(30),22,24,26,28,31-pentadecaene-9,25-diamine
CID 146497471
N-naphthalen-2-yl-N-[4-[2-[2-(2-phenylphenyl)phenyl]phenyl]phenyl]dibenzofuran-4-amine
CID 172501495
18-N-dibenzofuran-4-yl-5-N-(9,9-dimethylfluoren-2-yl)-5-N-phenyl-18-N-(2-phenylphenyl)-21-thiapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8,10,12,15(20),16,18-decaene-5,18-diamine;18-N-dibenzofuran-4-yl-5-N-naphthalen-2-yl-5-N-phenyl-18-N-(2-phenylphenyl)-21-thiapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8,10,12,15(20),16,18-decaene-5,18-diamine;18-N-dibenzofuran-4-yl-5-N-phenanthren-2-yl-5-N-phenyl-18-N-(2-phenylphenyl)-21-thiapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8,10,12,15(20),16,18-decaene-5,18-diamine
CID 159484484
6-N,12-N-bis(8-methyldibenzofuran-2-yl)-6-N,12-N-diphenylchrysene-6,12-diamine;6-N,12-N-bis(8-methyldibenzothiophen-2-yl)-6-N,12-N-diphenylchrysene-6,12-diamine;6-N,12-N-bis(4-methylphenyl)-6-N,12-N-diphenylchrysene-6,12-diamine;6-N,12-N-di(dibenzofuran-4-yl)-6-N,12-N-bis(4-propan-2-ylphenyl)chrysene-6,12-diamine
CID 161152265
7-N-dibenzofuran-4-yl-7-N,19-N,19-N-tri(dibenzothiophen-4-yl)-10,16-dioxahexacyclo[11.11.0.03,11.04,9.015,23.017,22]tetracosa-1,3(11),4(9),5,7,12,14,17(22),18,20,23-undecaene-7,19-diamine
CID 164799654

Frequently Asked Questions

What is the IUPAC name of N-(4-propan-2-ylphenyl)-N-(3-thiaheptacyclo[15.12.0.02,14.04,13.06,11.018,23.024,29]nonacosa-1(17),2(14),4(13),5,7,9,11,15,18,20,22,24,26,28-tetradecaen-9-yl)dibenzofuran-4-amine?
The IUPAC name of N-(4-propan-2-ylphenyl)-N-(3-thiaheptacyclo[15.12.0.02,14.04,13.06,11.018,23.024,29]nonacosa-1(17),2(14),4(13),5,7,9,11,15,18,20,22,24,26,28-tetradecaen-9-yl)dibenzofuran-4-amine (CID 154600198) is N-(4-propan-2-ylphenyl)-N-(3-thiaheptacyclo[15.12.0.02,14.04,13.06,11.018,23.024,29]nonacosa-1(17),2(14),4(13),5,7,9,11,15,18,20,22,24,26,28-tetradecaen-9-yl)dibenzofuran-4-amine.
What is the SMILES notation for N-(4-propan-2-ylphenyl)-N-(3-thiaheptacyclo[15.12.0.02,14.04,13.06,11.018,23.024,29]nonacosa-1(17),2(14),4(13),5,7,9,11,15,18,20,22,24,26,28-tetradecaen-9-yl)dibenzofuran-4-amine?
The canonical SMILES for N-(4-propan-2-ylphenyl)-N-(3-thiaheptacyclo[15.12.0.02,14.04,13.06,11.018,23.024,29]nonacosa-1(17),2(14),4(13),5,7,9,11,15,18,20,22,24,26,28-tetradecaen-9-yl)dibenzofuran-4-amine is CC(C)c1ccc(N(c2ccc3cc4sc5c(ccc6c7ccccc7c7ccccc7c65)c4cc3c2)c2cccc3c2oc2ccccc23)cc1.
What is the InChIKey of N-(4-propan-2-ylphenyl)-N-(3-thiaheptacyclo[15.12.0.02,14.04,13.06,11.018,23.024,29]nonacosa-1(17),2(14),4(13),5,7,9,11,15,18,20,22,24,26,28-tetradecaen-9-yl)dibenzofuran-4-amine?
The InChIKey is ZGOXACRBXYAMKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H33NOS/c1-29(2)30-18-21-33(22-19-30)50(44-16-9-15-41-38-13-7-8-17-45(38)51-48(41)44)34-23-20-31-28-46-43(27-32(31)26-34)42-25-24-40-37-12-4-3-10-35(37)36-11-5-6-14-39(36)47(40)49(42)52-46/h3-29H,1-2H3.
What are the key properties of N-(4-propan-2-ylphenyl)-N-(3-thiaheptacyclo[15.12.0.02,14.04,13.06,11.018,23.024,29]nonacosa-1(17),2(14),4(13),5,7,9,11,15,18,20,22,24,26,28-tetradecaen-9-yl)dibenzofuran-4-amine?
N-(4-propan-2-ylphenyl)-N-(3-thiaheptacyclo[15.12.0.02,14.04,13.06,11.018,23.024,29]nonacosa-1(17),2(14),4(13),5,7,9,11,15,18,20,22,24,26,28-tetradecaen-9-yl)dibenzofuran-4-amine has a molecular weight of 683.88 g/mol, XLogP of 15.16, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-propan-2-ylphenyl)-N-(3-thiaheptacyclo[15.12.0.02,14.04,13.06,11.018,23.024,29]nonacosa-1(17),2(14),4(13),5,7,9,11,15,18,20,22,24,26,28-tetradecaen-9-yl)dibenzofuran-4-amine is sourced from PubChem (CID 154600198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).